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MMsINC code: MMs01961951

Type: Tautomer
Formula: C₁₇H₃₁ClN₂+2

SMILES:

Clc1ccc(cc1)C(C(C)C)CC[NH2+]CCC[NH+](C)C

InChI:

InChI=1/C17H29ClN2/c1-14(2)17(15-6-8-16(18)9-7-15)10-12-19-11-5-13-20(3)4/h6-9,14,17,19H,5,10-13H2,1-4H3/p+2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3441 kcal/mol

Physical Properties
Molecular Weight: 298.902 g/mol	logS: -3.71945	SlogP: 1.5677	Reactive groups: 0

Topological Properties
Globularity: 0.0525702	Sterimol/B1: 2.11991	Sterimol/B2: 3.71751	Sterimol/B3: 3.8333
Sterimol/B4: 10.3133	Sterimol/L: 16.9573

Surface and Volume Properties
Accessible surface: 621.178	Positive charged surface: 470.62	Negative charged surface: 150.558	Volume: 334.375
Hydrophobic surface: 496.898	Hydrophilic surface: 124.28

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:

MMs01961950
IBS-ZINC06661521