MMsINC Database Search


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MMsINC code: MMs02649421

Type: Ionized
Formula: C₁₃H₂₃ClN₂+2

SMILES:

Clc1ccccc1C[NH+](CC[NH+](C)C)CC

InChI:

InChI=1/C13H21ClN2/c1-4-16(10-9-15(2)3)11-12-7-5-6-8-13(12)14/h5-8H,4,9-11H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6283 kcal/mol

Physical Properties
Molecular Weight: 242.794 g/mol	logS: -2.16694	SlogP: 0.1557	Reactive groups: 0

Topological Properties
Globularity: 0.217858	Sterimol/B1: 2.45909	Sterimol/B2: 3.79766	Sterimol/B3: 4.33197
Sterimol/B4: 8.30733	Sterimol/L: 11.8818

Surface and Volume Properties
Accessible surface: 494.173	Positive charged surface: 367.451	Negative charged surface: 126.723	Volume: 265.25
Hydrophobic surface: 406.319	Hydrophilic surface: 87.854

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

MMs02649420
PUBCHEM-ZINC00278448