MMsINC Database Search


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MMsINC code: MMs01238123

Type: Neutral
Formula: C₂₁H₁₇Cl₂NO

SMILES:

Clc1cc(NC(=O)CC(c2ccccc2)c2ccccc2)cc(Cl)c1

InChI:

InChI=1/C21H17Cl2NO/c22-17-11-18(23)13-19(12-17)24-21(25)14-20(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,20H,14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2008 kcal/mol

Physical Properties
Molecular Weight: 370.279 g/mol	logS: -6.4093	SlogP: 6.1541	Reactive groups: 0

Topological Properties
Globularity: 0.154145	Sterimol/B1: 2.50736	Sterimol/B2: 3.5378	Sterimol/B3: 5.6271
Sterimol/B4: 7.46785	Sterimol/L: 16.7321

Surface and Volume Properties
Accessible surface: 622.652	Positive charged surface: 286.69	Negative charged surface: 335.962	Volume: 342.625
Hydrophobic surface: 593.859	Hydrophilic surface: 28.793

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.