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MMsINC code: MMs03066547

Type: Ionized
Formula: C₂₀H₂₄ClN₂O+

SMILES:

Clc1c2[nH]c(-c3ccccc3OCC)c(c2ccc1)CCCC[NH3+]

InChI:

InChI=1/C20H23ClN2O/c1-2-24-18-12-4-3-9-16(18)19-14(8-5-6-13-22)15-10-7-11-17(21)20(15)23-19/h3-4,7,9-12,23H,2,5-6,8,13,22H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5333 kcal/mol

Physical Properties
Molecular Weight: 343.878 g/mol	logS: -5.28738	SlogP: 4.45157	Reactive groups: 0

Topological Properties
Globularity: 0.378211	Sterimol/B1: 2.21199	Sterimol/B2: 3.99057	Sterimol/B3: 8.7213
Sterimol/B4: 9.39895	Sterimol/L: 14.208

Surface and Volume Properties
Accessible surface: 638.732	Positive charged surface: 423.113	Negative charged surface: 211.61	Volume: 345.25
Hydrophobic surface: 521.058	Hydrophilic surface: 117.674

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03066546
PUBCHEM-ZINC03740823