MMsINC Database Search


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MMsINC code: MMs02928806

Type: Neutral
Formula: C₂₃H₂₂N₄O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)Nc1c(n(nc1C)Cc1ccc(cc1)C)C

InChI:

InChI=1/C23H22N4O2/c1-15-9-11-18(12-10-15)14-27-17(3)22(16(2)25-27)24-23(28)20-13-21(29-26-20)19-7-5-4-6-8-19/h4-13H,14H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.362 kcal/mol

Physical Properties
Molecular Weight: 386.455 g/mol	logS: -5.74797	SlogP: 5.03036	Reactive groups: 0

Topological Properties
Globularity: 0.0446642	Sterimol/B1: 2.49105	Sterimol/B2: 2.50631	Sterimol/B3: 5.33257
Sterimol/B4: 7.0826	Sterimol/L: 22.1266

Surface and Volume Properties
Accessible surface: 701.554	Positive charged surface: 399.052	Negative charged surface: 302.501	Volume: 381
Hydrophobic surface: 605.211	Hydrophilic surface: 96.343

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.