MMsINC Database Search


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MMsINC code: MMs00826465

Type: Neutral
Formula: C₂₅H₁₈ClN₃O

SMILES:

Clc1ccc2c(NC(=O)C2(c2c3c([nH]c2)cccc3)c2c3c([nH]c2)cccc3)c1C

InChI:

InChI=1/C25H18ClN3O/c1-14-20(26)11-10-17-23(14)29-24(30)25(17,18-12-27-21-8-4-2-6-15(18)21)19-13-28-22-9-5-3-7-16(19)22/h2-13,27-28H,1H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.318 kcal/mol

Physical Properties
Molecular Weight: 411.892 g/mol	logS: -6.53032	SlogP: 5.89752	Reactive groups: 0

Topological Properties
Globularity: 0.209032	Sterimol/B1: 2.79562	Sterimol/B2: 2.84805	Sterimol/B3: 5.97961
Sterimol/B4: 9.4942	Sterimol/L: 14.78

Surface and Volume Properties
Accessible surface: 619.01	Positive charged surface: 315.591	Negative charged surface: 298.511	Volume: 378.75
Hydrophobic surface: 498.552	Hydrophilic surface: 120.458

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.