MMsINC Database Search


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MMsINC code: MMs00847376

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO

SMILES:

Clc1ccc(Cl)cc1C(=O)N1CC(CC1)c1ccccc1

InChI:

InChI=1/C17H15Cl2NO/c18-14-6-7-16(19)15(10-14)17(21)20-9-8-13(11-20)12-4-2-1-3-5-12/h1-7,10,13H,8-9,11H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9873 kcal/mol

Physical Properties
Molecular Weight: 320.219 g/mol	logS: -4.94814	SlogP: 4.6231	Reactive groups: 0

Topological Properties
Globularity: 0.061871	Sterimol/B1: 3.16097	Sterimol/B2: 4.10409	Sterimol/B3: 4.81475
Sterimol/B4: 5.40824	Sterimol/L: 16.1994

Surface and Volume Properties
Accessible surface: 540.969	Positive charged surface: 259.36	Negative charged surface: 281.609	Volume: 292.125
Hydrophobic surface: 513.154	Hydrophilic surface: 27.815

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.