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MMsINC code: MMs03696745

Type: Ionized
Formula: C₁₈H₂₇ClN₃+

SMILES:

Clc1cc(nc2c1cccc2)NC(CCC[NH+](CC)CC)C

InChI:

InChI=1/C18H26ClN3/c1-4-22(5-2)12-8-9-14(3)20-18-13-16(19)15-10-6-7-11-17(15)21-18/h6-7,10-11,13-14H,4-5,8-9,12H2,1-3H3,(H,20,21)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.999 kcal/mol

Physical Properties
Molecular Weight: 320.888 g/mol	logS: -4.0741	SlogP: 3.3935	Reactive groups: 0

Topological Properties
Globularity: 0.0915411	Sterimol/B1: 3.76622	Sterimol/B2: 5.05898	Sterimol/B3: 5.46747
Sterimol/B4: 6.15131	Sterimol/L: 16.8807

Surface and Volume Properties
Accessible surface: 630.68	Positive charged surface: 408.871	Negative charged surface: 216.491	Volume: 340.375
Hydrophobic surface: 516.664	Hydrophilic surface: 114.016

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

search links for this molecule:

Parent related molecule:

MMs03696744
PUBCHEM-ZINC06382129