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MMsINC code: MMs01725134

Type: Ionized
Formula: C₂₁H₂₇ClNO+

SMILES:

Clc1ccc(cc1)C(OCCC1[NH+](CCC1)C)(C)c1ccccc1

InChI:

InChI=1/C21H26ClNO/c1-21(17-7-4-3-5-8-17,18-10-12-19(22)13-11-18)24-16-14-20-9-6-15-23(20)2/h3-5,7-8,10-13,20H,6,9,14-16H2,1-2H3/p+1/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3785 kcal/mol

Physical Properties
Molecular Weight: 344.906 g/mol	logS: -4.95813	SlogP: 3.9988	Reactive groups: 0

Topological Properties
Globularity: 0.165654	Sterimol/B1: 2.08522	Sterimol/B2: 5.85114	Sterimol/B3: 6.49292
Sterimol/B4: 6.60122	Sterimol/L: 15.616

Surface and Volume Properties
Accessible surface: 625.193	Positive charged surface: 407.133	Negative charged surface: 218.06	Volume: 362.75
Hydrophobic surface: 578.623	Hydrophilic surface: 46.57

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01725133
FDA-ZINC00402830