MMsINC Database Search


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MMsINC code: MMs00924225

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NCc1ncccc1

InChI:

InChI=1/C19H17N3O2/c23-18(21-13-16-9-4-5-11-20-16)14-22-12-6-10-17(22)19(24)15-7-2-1-3-8-15/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)=83.2525 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -2.78309	SlogP: 2.9633	Reactive groups: 0

Topological Properties
Globularity: 0.0458981	Sterimol/B1: 2.86641	Sterimol/B2: 2.95129	Sterimol/B3: 3.71656
Sterimol/B4: 8.06374	Sterimol/L: 17.4793

Surface and Volume Properties
Accessible surface: 591.938	Positive charged surface: 353.411	Negative charged surface: 238.527	Volume: 310.875
Hydrophobic surface: 493.739	Hydrophilic surface: 98.199

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.