MMsINC Database Search


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MMsINC code: MMs00644587

Type: Neutral
Formula: C₂₀H₂₁Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C20H21Cl2NO2/c21-17-6-7-19(18(22)13-17)25-14-20(24)23-10-8-16(9-11-23)12-15-4-2-1-3-5-15/h1-7,13,16H,8-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0694 kcal/mol

Physical Properties
Molecular Weight: 378.299 g/mol	logS: -5.74195	SlogP: 4.85347	Reactive groups: 0

Topological Properties
Globularity: 0.0369466	Sterimol/B1: 2.57206	Sterimol/B2: 2.96882	Sterimol/B3: 3.83213
Sterimol/B4: 7.76606	Sterimol/L: 18.4071

Surface and Volume Properties
Accessible surface: 641.739	Positive charged surface: 336.052	Negative charged surface: 305.687	Volume: 350.5
Hydrophobic surface: 603.575	Hydrophilic surface: 38.164

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.