MMsINC Database Search


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MMsINC code: MMs01932559

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

o1c2c(nc(nc2NCCc2ccccc2)C)c2c1cccc2

InChI:

InChI=1/C19H17N3O/c1-13-21-17-15-9-5-6-10-16(15)23-18(17)19(22-13)20-12-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4535 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -5.47793	SlogP: 4.33899	Reactive groups: 0

Topological Properties
Globularity: 0.0372714	Sterimol/B1: 2.03667	Sterimol/B2: 3.61681	Sterimol/B3: 3.61885
Sterimol/B4: 8.72258	Sterimol/L: 18.3827

Surface and Volume Properties
Accessible surface: 582.763	Positive charged surface: 363.522	Negative charged surface: 213.154	Volume: 303
Hydrophobic surface: 514.369	Hydrophilic surface: 68.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.