MMsINC Database Search


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MMsINC code: MMs02610364

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O(c1ccc(NC(=O)C)cc1)c1ncc(cn1)-c1ccc(cc1)C

InChI:

InChI=1/C19H17N3O2/c1-13-3-5-15(6-4-13)16-11-20-19(21-12-16)24-18-9-7-17(8-10-18)22-14(2)23/h3-12H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8239 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.78194	SlogP: 4.20272	Reactive groups: 0

Topological Properties
Globularity: 0.0278109	Sterimol/B1: 2.7009	Sterimol/B2: 3.55693	Sterimol/B3: 3.68547
Sterimol/B4: 6.1802	Sterimol/L: 19.9053

Surface and Volume Properties
Accessible surface: 599.019	Positive charged surface: 359.056	Negative charged surface: 229.06	Volume: 311.875
Hydrophobic surface: 518.552	Hydrophilic surface: 80.467

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.