MMsINC Database Search


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MMsINC code: MMs00736245

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO

SMILES:

ClC1(Cl)C(C1C(=O)NCCc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H17Cl2NO/c19-18(20)15(14-9-5-2-6-10-14)16(18)17(22)21-12-11-13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,21,22)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2901 kcal/mol

Physical Properties
Molecular Weight: 334.246 g/mol	logS: -4.78825	SlogP: 4.35267	Reactive groups: 1

Topological Properties
Globularity: 0.104147	Sterimol/B1: 3.93772	Sterimol/B2: 4.03046	Sterimol/B3: 4.11676
Sterimol/B4: 7.19681	Sterimol/L: 14.6442

Surface and Volume Properties
Accessible surface: 583.501	Positive charged surface: 297.437	Negative charged surface: 286.065	Volume: 310.5
Hydrophobic surface: 452.14	Hydrophilic surface: 131.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.