MMsINC Database Search


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MMsINC code: MMs02221926

Type: Tautomer
Formula: C₁₅H₂₃ClN+

SMILES:

Clc1ccc(cc1)CC1[NH2+]C1CCCCCC

InChI:

InChI=1/C15H22ClN/c1-2-3-4-5-6-14-15(17-14)11-12-7-9-13(16)10-8-12/h7-10,14-15,17H,2-6,11H2,1H3/p+1/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4286 kcal/mol

Physical Properties
Molecular Weight: 252.809 g/mol	logS: -4.63545	SlogP: 3.16707	Reactive groups: 1

Topological Properties
Globularity: 0.0430903	Sterimol/B1: 3.34026	Sterimol/B2: 3.46044	Sterimol/B3: 4.00446
Sterimol/B4: 4.22983	Sterimol/L: 19.3994

Surface and Volume Properties
Accessible surface: 547.999	Positive charged surface: 380.25	Negative charged surface: 167.749	Volume: 273.25
Hydrophobic surface: 485.856	Hydrophilic surface: 62.143

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02221925
NCID-ZINC01559071