MMsINC Database Search


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MMsINC code: MMs00848399

Type: Tautomer
Formula: C₁₃H₂₂ClN₃+2

SMILES:

Clc1cc(N2CC[NH+](CC2)CC[NH3+])c(cc1)C

InChI:

InChI=1/C13H20ClN3/c1-11-2-3-12(14)10-13(11)17-8-6-16(5-4-15)7-9-17/h2-3,10H,4-9,15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.727 kcal/mol

Physical Properties
Molecular Weight: 255.793 g/mol	logS: -1.89636	SlogP: -0.40478	Reactive groups: 0

Topological Properties
Globularity: 0.0745708	Sterimol/B1: 2.22222	Sterimol/B2: 2.85023	Sterimol/B3: 4.05217
Sterimol/B4: 6.71912	Sterimol/L: 15.3556

Surface and Volume Properties
Accessible surface: 497.81	Positive charged surface: 363.6	Negative charged surface: 134.21	Volume: 264.375
Hydrophobic surface: 382.481	Hydrophilic surface: 115.329

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

search links for this molecule:

Parent related molecule:

MMs00848398
CHEMDIV-ZINC00266803