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MMsINC code: MMs00738144

Type: Ionized
Formula: C₁₇H₂₆Cl₂NO+

SMILES:

Clc1cc(Cl)ccc1OCCCCCC[NH+]1CCCCC1

InChI:

InChI=1/C17H25Cl2NO/c18-15-8-9-17(16(19)14-15)21-13-7-2-1-4-10-20-11-5-3-6-12-20/h8-9,14H,1-7,10-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1276 kcal/mol

Physical Properties
Molecular Weight: 331.307 g/mol	logS: -4.33857	SlogP: 4.0014	Reactive groups: 0

Topological Properties
Globularity: 0.0213771	Sterimol/B1: 2.52997	Sterimol/B2: 2.96342	Sterimol/B3: 3.66212
Sterimol/B4: 6.38714	Sterimol/L: 21.3031

Surface and Volume Properties
Accessible surface: 635.102	Positive charged surface: 418.241	Negative charged surface: 216.861	Volume: 329.375
Hydrophobic surface: 611.915	Hydrophilic surface: 23.187

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00738143
CHEMBRIDGE-ZINC02897724