MMsINC Database Search


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MMsINC code: MMs01695156

Type: Neutral
Formula: C₂₀H₁₆N₄O₂

SMILES:

O=C1N(C=CC=C1)CC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H16N4O2/c25-18(13-24-12-4-3-7-19(24)26)21-15-10-8-14(9-11-15)20-22-16-5-1-2-6-17(16)23-20/h1-12H,13H2,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7313 kcal/mol

Physical Properties
Molecular Weight: 344.374 g/mol	logS: -5.68614	SlogP: 3.0805	Reactive groups: 0

Topological Properties
Globularity: 0.0295965	Sterimol/B1: 3.6936	Sterimol/B2: 4.06433	Sterimol/B3: 4.28113
Sterimol/B4: 5.30484	Sterimol/L: 19.4261

Surface and Volume Properties
Accessible surface: 614.906	Positive charged surface: 343.288	Negative charged surface: 271.618	Volume: 324
Hydrophobic surface: 498.659	Hydrophilic surface: 116.247

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.