MMsINC Database Search


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MMsINC code: MMs02063556

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=C1N(C(=Nc2c1cccc2)C)c1ccc(NC(=O)C2CC2)cc1

InChI:

InChI=1/C19H17N3O2/c1-12-20-17-5-3-2-4-16(17)19(24)22(12)15-10-8-14(9-11-15)21-18(23)13-6-7-13/h2-5,8-11,13H,6-7H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.103 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.42763	SlogP: 3.7454	Reactive groups: 0

Topological Properties
Globularity: 0.0356266	Sterimol/B1: 2.2422	Sterimol/B2: 2.71312	Sterimol/B3: 4.16387
Sterimol/B4: 7.15649	Sterimol/L: 18.4984

Surface and Volume Properties
Accessible surface: 571.594	Positive charged surface: 340.871	Negative charged surface: 230.723	Volume: 309.75
Hydrophobic surface: 440.626	Hydrophilic surface: 130.968

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.