MMsINC Database Search


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MMsINC code: MMs00924447

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NCc1cccnc1

InChI:

InChI=1/C19H17N3O2/c23-18(21-13-15-6-4-10-20-12-15)14-22-11-5-9-17(22)19(24)16-7-2-1-3-8-16/h1-12H,13-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4771 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -2.63017	SlogP: 2.9633	Reactive groups: 0

Topological Properties
Globularity: 0.0484326	Sterimol/B1: 2.90213	Sterimol/B2: 2.91967	Sterimol/B3: 3.809
Sterimol/B4: 8.0447	Sterimol/L: 17.4999

Surface and Volume Properties
Accessible surface: 590.756	Positive charged surface: 365.155	Negative charged surface: 225.6	Volume: 311.875
Hydrophobic surface: 488.512	Hydrophilic surface: 102.244

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.