MMsINC Database Search


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MMsINC code: MMs03775428

Type: Neutral
Formula: C₂₁H₁₇N₃O₂

SMILES:

O(c1ccccc1NC(=O)c1cc2[nH]cnc2cc1)c1ccc(cc1)C

InChI:

InChI=1/C21H17N3O2/c1-14-6-9-16(10-7-14)26-20-5-3-2-4-18(20)24-21(25)15-8-11-17-19(12-15)23-13-22-17/h2-13H,1H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.616 kcal/mol

Physical Properties
Molecular Weight: 343.386 g/mol	logS: -6.0312	SlogP: 4.91592	Reactive groups: 0

Topological Properties
Globularity: 0.0349475	Sterimol/B1: 2.50796	Sterimol/B2: 3.33202	Sterimol/B3: 3.6073
Sterimol/B4: 8.40313	Sterimol/L: 19.0069

Surface and Volume Properties
Accessible surface: 606.307	Positive charged surface: 369.874	Negative charged surface: 236.433	Volume: 330
Hydrophobic surface: 517.06	Hydrophilic surface: 89.247

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.