MMsINC Database Search


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MMsINC code: MMs00788410

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O=C1N(c2c(cccc2)C1CC=1NC(=O)c2c(N=1)cccc2)CC

InChI:

InChI=1/C19H17N3O2/c1-2-22-16-10-6-4-7-12(16)14(19(22)24)11-17-20-15-9-5-3-8-13(15)18(23)21-17/h3-10,14H,2,11H2,1H3,(H,20,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1627 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.34945	SlogP: 3.0004	Reactive groups: 0

Topological Properties
Globularity: 0.0718031	Sterimol/B1: 2.39192	Sterimol/B2: 3.2782	Sterimol/B3: 3.37423
Sterimol/B4: 7.91171	Sterimol/L: 15.8641

Surface and Volume Properties
Accessible surface: 549.064	Positive charged surface: 339.601	Negative charged surface: 209.463	Volume: 304.125
Hydrophobic surface: 434.944	Hydrophilic surface: 114.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.