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MMsINC code: MMs00845838

Type: Ionized
Formula: C₁₉H₂₉ClN₃O+

SMILES:

Clc1ccc(cc1)C(N1CC[NH+](CC1)C)C(=O)NC1CCCCC1

InChI:

InChI=1/C19H28ClN3O/c1-22-11-13-23(14-12-22)18(15-7-9-16(20)10-8-15)19(24)21-17-5-3-2-4-6-17/h7-10,17-18H,2-6,11-14H2,1H3,(H,21,24)/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9148 kcal/mol

Physical Properties
Molecular Weight: 350.914 g/mol	logS: -3.65667	SlogP: 1.7558	Reactive groups: 0

Topological Properties
Globularity: 0.0905174	Sterimol/B1: 2.57579	Sterimol/B2: 3.37659	Sterimol/B3: 4.10972
Sterimol/B4: 10.7099	Sterimol/L: 16.3636

Surface and Volume Properties
Accessible surface: 635.157	Positive charged surface: 472.308	Negative charged surface: 162.849	Volume: 356.625
Hydrophobic surface: 563.117	Hydrophilic surface: 72.04

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00845837
CHEMDIV-ZINC00246689