MMsINC Database Search


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MMsINC code: MMs03134263

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

O(c1cc2cc([nH]c2cc1)C(=O)Nc1cccnc1)c1ccccc1

InChI:

InChI=1/C20H15N3O2/c24-20(22-15-5-4-10-21-13-15)19-12-14-11-17(8-9-18(14)23-19)25-16-6-2-1-3-7-16/h1-13,23H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.936 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -4.32226	SlogP: 4.6075	Reactive groups: 0

Topological Properties
Globularity: 0.0396278	Sterimol/B1: 2.11373	Sterimol/B2: 2.58114	Sterimol/B3: 4.3466
Sterimol/B4: 6.43474	Sterimol/L: 20.0198

Surface and Volume Properties
Accessible surface: 588.797	Positive charged surface: 348.027	Negative charged surface: 236.849	Volume: 313.75
Hydrophobic surface: 507.801	Hydrophilic surface: 80.996

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.