MMsINC Database Search


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MMsINC code: MMs00459196

Type: Neutral
Formula: C₂₃H₁₇N₃O

SMILES:

O=C1N(c2c(-c3n(nc(c13)-c1ccccc1)-c1ccccc1)cccc2)C

InChI:

InChI=1/C23H17N3O/c1-25-19-15-9-8-14-18(19)22-20(23(25)27)21(16-10-4-2-5-11-16)24-26(22)17-12-6-3-7-13-17/h2-15H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.251 kcal/mol

Physical Properties
Molecular Weight: 351.409 g/mol	logS: -6.54765	SlogP: 4.7963	Reactive groups: 0

Topological Properties
Globularity: 0.0477415	Sterimol/B1: 2.12508	Sterimol/B2: 2.6683	Sterimol/B3: 3.61563
Sterimol/B4: 10.2706	Sterimol/L: 14.8959

Surface and Volume Properties
Accessible surface: 588.262	Positive charged surface: 338.855	Negative charged surface: 249.407	Volume: 340.625
Hydrophobic surface: 542.943	Hydrophilic surface: 45.319

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.