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MMsINC code: MMs00958505

Type: Ionized
Formula: C₂₁H₂₃ClNO+

SMILES:

Clc1ccc(cc1)C([NH2+]CCC(c1ccccc1)c1occc1)C

InChI:

InChI=1/C21H22ClNO/c1-16(17-9-11-19(22)12-10-17)23-14-13-20(21-8-5-15-24-21)18-6-3-2-4-7-18/h2-12,15-16,20,23H,13-14H2,1H3/p+1/t16-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1092 kcal/mol

Physical Properties
Molecular Weight: 340.874 g/mol	logS: -5.58766	SlogP: 4.8751	Reactive groups: 0

Topological Properties
Globularity: 0.133119	Sterimol/B1: 2.06763	Sterimol/B2: 4.70298	Sterimol/B3: 6.11705
Sterimol/B4: 6.83814	Sterimol/L: 17.3092

Surface and Volume Properties
Accessible surface: 646.891	Positive charged surface: 349.25	Negative charged surface: 297.64	Volume: 351.875
Hydrophobic surface: 606.652	Hydrophilic surface: 40.239

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00958504
CHEMDIV-ZINC04834774