MMsINC Database Search


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MMsINC code: MMs00487553

Type: Neutral
Formula: C₁₇H₁₅Cl₂NO

SMILES:

Clc1cc(Cl)ccc1C1CC(=O)Nc2c1cc(C)c(c2)C

InChI:

InChI=1/C17H15Cl2NO/c1-9-5-14-13(12-4-3-11(18)7-15(12)19)8-17(21)20-16(14)6-10(9)2/h3-7,13H,8H2,1-2H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.608 kcal/mol

Physical Properties
Molecular Weight: 320.219 g/mol	logS: -5.71164	SlogP: 5.08434	Reactive groups: 0

Topological Properties
Globularity: 0.217668	Sterimol/B1: 2.39645	Sterimol/B2: 3.92396	Sterimol/B3: 5.11958
Sterimol/B4: 7.30861	Sterimol/L: 13.4918

Surface and Volume Properties
Accessible surface: 515.807	Positive charged surface: 233.354	Negative charged surface: 282.454	Volume: 286.75
Hydrophobic surface: 454.216	Hydrophilic surface: 61.591

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.