MMsINC Database Search


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MMsINC code: MMs02624332

Type: Neutral
Formula: C₂₃H₂₅N₃O₄

SMILES:

O1CCN(CC1)CCN1C(C(C(=O)c2ccc(cc2)C)=C(O)C1=O)c1cccnc1

InChI:

InChI=1/C23H25N3O4/c1-16-4-6-17(7-5-16)21(27)19-20(18-3-2-8-24-15-18)26(23(29)22(19)28)10-9-25-11-13-30-14-12-25/h2-8,15,20,28H,9-14H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.88 kcal/mol

Physical Properties
Molecular Weight: 407.47 g/mol	logS: -3.26775	SlogP: 2.39602	Reactive groups: 1

Topological Properties
Globularity: 0.146867	Sterimol/B1: 2.75171	Sterimol/B2: 2.79266	Sterimol/B3: 7.18963
Sterimol/B4: 7.8509	Sterimol/L: 18.2408

Surface and Volume Properties
Accessible surface: 664.473	Positive charged surface: 456.303	Negative charged surface: 208.17	Volume: 389.5
Hydrophobic surface: 526.763	Hydrophilic surface: 137.71

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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