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MMsINC code: MMs00153036

Type: Ionized
Formula: C₂₀H₂₂Cl₂NO+

SMILES:

Clc1cc(ccc1)C(O)(C1C2CC[NH+](C1)CC2)c1cc(Cl)ccc1

InChI:

InChI=1/C20H21Cl2NO/c21-17-5-1-3-15(11-17)20(24,16-4-2-6-18(22)12-16)19-13-23-9-7-14(19)8-10-23/h1-6,11-12,14,19,24H,7-10,13H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3854 kcal/mol

Physical Properties
Molecular Weight: 363.308 g/mol	logS: -5.11976	SlogP: 3.4655	Reactive groups: 0

Topological Properties
Globularity: 0.245571	Sterimol/B1: 2.85593	Sterimol/B2: 3.20946	Sterimol/B3: 5.91519
Sterimol/B4: 10.0414	Sterimol/L: 12.6449

Surface and Volume Properties
Accessible surface: 563.816	Positive charged surface: 323.593	Negative charged surface: 240.223	Volume: 341.125
Hydrophobic surface: 497.688	Hydrophilic surface: 66.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00153035
ASINEX-ZINC00717122