MMsINC Database Search


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MMsINC code: MMs01131564

Type: Tautomer
Formula: C₁₆H₂₇ClN₂+2

SMILES:

Clc1ccc(cc1)C[NH2+]CCC[NH+]1CCCCC1C

InChI:

InChI=1/C16H25ClN2/c1-14-5-2-3-11-19(14)12-4-10-18-13-15-6-8-16(17)9-7-15/h6-9,14,18H,2-5,10-13H2,1H3/p+2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2969 kcal/mol

Physical Properties
Molecular Weight: 282.859 g/mol	logS: -2.99191	SlogP: 1.5172	Reactive groups: 0

Topological Properties
Globularity: 0.0541377	Sterimol/B1: 2.09007	Sterimol/B2: 3.57671	Sterimol/B3: 3.63377
Sterimol/B4: 6.86916	Sterimol/L: 18.1605

Surface and Volume Properties
Accessible surface: 576.35	Positive charged surface: 402.18	Negative charged surface: 174.17	Volume: 304.25
Hydrophobic surface: 515.689	Hydrophilic surface: 60.661

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

MMs01131563
COMGENEX-ZINC04346197