MMsINC Database Search


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MMsINC code: MMs00622647

Type: Neutral
Formula: C₁₇H₂₁Cl₂NO

SMILES:

Clc1cc(Cl)ccc1C(=O)N1CC2(CC(CC1C2)(C)C)C

InChI:

InChI=1/C17H21Cl2NO/c1-16(2)7-12-8-17(3,9-16)10-20(12)15(21)13-5-4-11(18)6-14(13)19/h4-6,12H,7-10H2,1-3H3/t12-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1979 kcal/mol

Physical Properties
Molecular Weight: 326.267 g/mol	logS: -5.3069	SlogP: 5.0342	Reactive groups: 0

Topological Properties
Globularity: 0.183212	Sterimol/B1: 2.98692	Sterimol/B2: 3.55991	Sterimol/B3: 5.00837
Sterimol/B4: 6.64325	Sterimol/L: 14.3382

Surface and Volume Properties
Accessible surface: 519.359	Positive charged surface: 276.262	Negative charged surface: 243.098	Volume: 303
Hydrophobic surface: 447.431	Hydrophilic surface: 71.928

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.