MMsINC Database Search


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MMsINC code: MMs00621816

Type: Neutral
Formula: C₂₀H₂₂ClNO

SMILES:

Clc1cc(ccc1C(=O)N1CCC(CC1)Cc1ccccc1)C

InChI:

InChI=1/C20H22ClNO/c1-15-7-8-18(19(21)13-15)20(23)22-11-9-17(10-12-22)14-16-5-3-2-4-6-16/h2-8,13,17H,9-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3792 kcal/mol

Physical Properties
Molecular Weight: 327.855 g/mol	logS: -5.40476	SlogP: 4.74329	Reactive groups: 0

Topological Properties
Globularity: 0.0616899	Sterimol/B1: 2.87498	Sterimol/B2: 3.10023	Sterimol/B3: 4.39985
Sterimol/B4: 5.78197	Sterimol/L: 18.024

Surface and Volume Properties
Accessible surface: 577.057	Positive charged surface: 340.56	Negative charged surface: 236.497	Volume: 324.875
Hydrophobic surface: 552.207	Hydrophilic surface: 24.85

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

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Ions/Tautomers related molecules: no related molecules available.