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MMsINC code: MMs03020466

Type: Ionized
Formula: C₂₀H₂₄Cl₂NO+

SMILES:

Clc1ccccc1C(O)(C(C[NH+]1CCCC1)C)c1ccccc1Cl

InChI:

InChI=1/C20H23Cl2NO/c1-15(14-23-12-6-7-13-23)20(24,16-8-2-4-10-18(16)21)17-9-3-5-11-19(17)22/h2-5,8-11,15,24H,6-7,12-14H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1378 kcal/mol

Physical Properties
Molecular Weight: 365.324 g/mol	logS: -5.2218	SlogP: 3.8556	Reactive groups: 0

Topological Properties
Globularity: 0.19075	Sterimol/B1: 2.63561	Sterimol/B2: 2.67375	Sterimol/B3: 5.76884
Sterimol/B4: 8.76252	Sterimol/L: 14.8241

Surface and Volume Properties
Accessible surface: 577.272	Positive charged surface: 352.135	Negative charged surface: 225.137	Volume: 355.25
Hydrophobic surface: 528.331	Hydrophilic surface: 48.941

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:

MMs03020465
PUBCHEM-ZINC03607248