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MMsINC code: MMs00768964

Type: Tautomer
Formula: C₁₅H₂₂ClN₃+2

SMILES:

Clc1cc2[nH+]c(n(c2cc1)CC[NH+]1CCCCC1)C

InChI:

InChI=1/C15H20ClN3/c1-12-17-14-11-13(16)5-6-15(14)19(12)10-9-18-7-3-2-4-8-18/h5-6,11H,2-4,7-10H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4691 kcal/mol

Physical Properties
Molecular Weight: 279.815 g/mol	logS: -3.02843	SlogP: 1.75242	Reactive groups: 0

Topological Properties
Globularity: 0.0735423	Sterimol/B1: 2.21868	Sterimol/B2: 2.85318	Sterimol/B3: 3.89623
Sterimol/B4: 8.26152	Sterimol/L: 15.7422

Surface and Volume Properties
Accessible surface: 525.003	Positive charged surface: 361.151	Negative charged surface: 163.852	Volume: 284.75
Hydrophobic surface: 452.191	Hydrophilic surface: 72.812

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs00768963
CHEMBRIDGE-ZINC04385286