MMsINC Database Search


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MMsINC code: MMs01857146

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

o1c2c(nc(nc2NCCCO)-c2ccccc2)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9119 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -6.34116	SlogP: 3.8373	Reactive groups: 0

Topological Properties
Globularity: 0.00943492	Sterimol/B1: 2.37403	Sterimol/B2: 2.37684	Sterimol/B3: 2.52691
Sterimol/B4: 11.2303	Sterimol/L: 16.3385

Surface and Volume Properties
Accessible surface: 587.304	Positive charged surface: 367.551	Negative charged surface: 209.204	Volume: 310.25
Hydrophobic surface: 473.836	Hydrophilic surface: 113.468

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.