MMsINC Database Search


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MMsINC code: MMs01689473

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=C1NN=C(c2c1cccc2)CC(=O)Nc1cc2CCCc2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.228 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -5.43082	SlogP: 2.65154	Reactive groups: 0

Topological Properties
Globularity: 0.0168431	Sterimol/B1: 2.50623	Sterimol/B2: 2.79755	Sterimol/B3: 3.42804
Sterimol/B4: 6.66395	Sterimol/L: 18.4484

Surface and Volume Properties
Accessible surface: 572.52	Positive charged surface: 361.305	Negative charged surface: 211.216	Volume: 303.625
Hydrophobic surface: 441.113	Hydrophilic surface: 131.407

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.