MMsINC Database Search


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MMsINC code: MMs00774946

Type: Tautomer
Formula: C₁₄H₂₃ClN₂+2

SMILES:

Clc1ccccc1C[NH2+]CC1[NH+](CCC1)CC

InChI:

InChI=1/C14H21ClN2/c1-2-17-9-5-7-13(17)11-16-10-12-6-3-4-8-14(12)15/h3-4,6,8,13,16H,2,5,7,9-11H2,1H3/p+2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2268 kcal/mol

Physical Properties
Molecular Weight: 254.805 g/mol	logS: -2.58837	SlogP: 0.737	Reactive groups: 0

Topological Properties
Globularity: 0.121179	Sterimol/B1: 2.362	Sterimol/B2: 3.7144	Sterimol/B3: 4.66927
Sterimol/B4: 7.18438	Sterimol/L: 14.2513

Surface and Volume Properties
Accessible surface: 508.373	Positive charged surface: 345.58	Negative charged surface: 162.793	Volume: 272.5
Hydrophobic surface: 458.795	Hydrophilic surface: 49.578

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:

MMs00774945
CHEMBRIDGE-ZINC04657608