MMsINC Database Search


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MMsINC code: MMs02661198

Type: Neutral
Formula: C₂₀H₁₇N₃O₂

SMILES:

O=C(Nc1ncccc1)c1ccccc1NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H17N3O2/c1-14-9-11-15(12-10-14)19(24)22-17-7-3-2-6-16(17)20(25)23-18-8-4-5-13-21-18/h2-13H,1H3,(H,22,24)(H,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3791 kcal/mol

Physical Properties
Molecular Weight: 331.375 g/mol	logS: -4.8519	SlogP: 3.89462	Reactive groups: 0

Topological Properties
Globularity: 0.0151894	Sterimol/B1: 2.48115	Sterimol/B2: 2.95823	Sterimol/B3: 4.07932
Sterimol/B4: 9.42005	Sterimol/L: 16.1729

Surface and Volume Properties
Accessible surface: 601.871	Positive charged surface: 355.074	Negative charged surface: 246.797	Volume: 322.75
Hydrophobic surface: 531.955	Hydrophilic surface: 69.916

Pharmacophoric Properties
Hydrogen bond donors: 2	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.