MMsINC Database Search


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MMsINC code: MMs00714700

Type: Neutral
Formula: C₂₀H₂₃Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)N(Cc1ccccc1)C(C)C

InChI:

InChI=1/C20H23Cl2NO2/c1-15(2)23(14-16-7-4-3-5-8-16)20(24)9-6-12-25-19-11-10-17(21)13-18(19)22/h3-5,7-8,10-11,13,15H,6,9,12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6101 kcal/mol

Physical Properties
Molecular Weight: 380.315 g/mol	logS: -5.47643	SlogP: 5.856	Reactive groups: 0

Topological Properties
Globularity: 0.0589023	Sterimol/B1: 2.21847	Sterimol/B2: 3.73378	Sterimol/B3: 5.04917
Sterimol/B4: 7.3407	Sterimol/L: 19.1021

Surface and Volume Properties
Accessible surface: 654.16	Positive charged surface: 345.938	Negative charged surface: 308.222	Volume: 360.25
Hydrophobic surface: 593.706	Hydrophilic surface: 60.454

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.