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PUBCHEM-ZINC05985956

MMsINC code: MMs03478037

Type: Neutral
Formula: C₂₃H₂₅N₃O₄

SMILES:

O(CC=C)c1cc(ccc1)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1ccncc1

InChI:

InChI=1/C23H25N3O4/c1-4-14-30-18-7-5-6-17(15-18)20-19(21(27)16-8-10-24-11-9-16)22(28)23(29)26(20)13-12-25(2)3/h4-11,15,20,28H,1,12-14H2,2-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.817 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.47 g/mol	logS: -3.04896	SlogP: 2.8818	Reactive groups: 1

Topological Properties
Globularity: 0.200983	Sterimol/B1: 2.6419	Sterimol/B2: 5.20235	Sterimol/B3: 6.4531
Sterimol/B4: 10.3189	Sterimol/L: 15.7913

Surface and Volume Properties
Accessible surface: 688.56	Positive charged surface: 488.233	Negative charged surface: 200.327	Volume: 395.375
Hydrophobic surface: 495.661	Hydrophilic surface: 192.899

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03478042 PUBCHEM-ZINC05985956	MMs03478044 PUBCHEM-ZINC05985956	MMs03478038 PUBCHEM-ZINC05985956
MMs03478043 PUBCHEM-ZINC05985956	MMs03478040 PUBCHEM-ZINC05985956	MMs03478039 PUBCHEM-ZINC05985956
MMs03478041 PUBCHEM-ZINC05985956