MMsINC Database Search


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MMsINC code: MMs01788301

Type: Neutral
Formula: C₂₄H₂₅N₃O₄

SMILES:

O(C)c1ccc(OC)cc1-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NC(CO)(C)C

InChI:

InChI=1/C24H25N3O4/c1-24(2,13-28)27-23(29)19-12-16-15-7-5-6-8-18(15)25-21(16)22(26-19)17-11-14(30-3)9-10-20(17)31-4/h5-12,25,28H,13H2,1-4H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.883 kcal/mol

Physical Properties
Molecular Weight: 419.481 g/mol	logS: -5.51019	SlogP: 3.901	Reactive groups: 0

Topological Properties
Globularity: 0.0958758	Sterimol/B1: 2.36064	Sterimol/B2: 6.28212	Sterimol/B3: 7.18975
Sterimol/B4: 7.4841	Sterimol/L: 15.651

Surface and Volume Properties
Accessible surface: 708.563	Positive charged surface: 477.684	Negative charged surface: 215.57	Volume: 400.5
Hydrophobic surface: 569.469	Hydrophilic surface: 139.094

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.