MMsINC Database Search


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MMsINC code: MMs01170097

Type: Neutral
Formula: C₂₃H₁₈ClN₃O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)Nc1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C23H18ClN3O/c1-16-11-13-18(14-12-16)25-23(28)22-15-20(17-7-3-2-4-8-17)26-27(22)21-10-6-5-9-19(21)24/h2-15H,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.852 kcal/mol

Physical Properties
Molecular Weight: 387.87 g/mol	logS: -7.26509	SlogP: 5.75342	Reactive groups: 0

Topological Properties
Globularity: 0.0452211	Sterimol/B1: 3.80438	Sterimol/B2: 4.14744	Sterimol/B3: 4.70744
Sterimol/B4: 9.13556	Sterimol/L: 18.0203

Surface and Volume Properties
Accessible surface: 662.85	Positive charged surface: 339.447	Negative charged surface: 323.403	Volume: 369.75
Hydrophobic surface: 624.967	Hydrophilic surface: 37.883

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.