MMsINC Database Search


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MMsINC code: MMs03182659

Type: Neutral
Formula: C₂₃H₁₈ClN₃O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H18ClN3O/c24-20-14-8-7-13-19(20)21-15-22(27(26-21)18-11-5-2-6-12-18)23(28)25-16-17-9-3-1-4-10-17/h1-15H,16H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0756 kcal/mol

Physical Properties
Molecular Weight: 387.87 g/mol	logS: -6.73521	SlogP: 5.3891	Reactive groups: 0

Topological Properties
Globularity: 0.0578367	Sterimol/B1: 3.61202	Sterimol/B2: 3.69223	Sterimol/B3: 5.60263
Sterimol/B4: 9.30772	Sterimol/L: 16.1034

Surface and Volume Properties
Accessible surface: 666.914	Positive charged surface: 339.691	Negative charged surface: 327.224	Volume: 369.625
Hydrophobic surface: 616.618	Hydrophilic surface: 50.296

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.