MMsINC Database Search


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MMsINC code: MMs03062168

Type: Ionized
Formula: C₁₈H₂₇ClN+

SMILES:

Clc1ccc(cc1)C1(CCCCC1)C1[NH2+]CCC1CC

InChI:

InChI=1/C18H26ClN/c1-2-14-10-13-20-17(14)18(11-4-3-5-12-18)15-6-8-16(19)9-7-15/h6-9,14,17,20H,2-5,10-13H2,1H3/p+1/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8133 kcal/mol

Physical Properties
Molecular Weight: 292.874 g/mol	logS: -5.01328	SlogP: 3.9038	Reactive groups: 0

Topological Properties
Globularity: 0.416281	Sterimol/B1: 2.47927	Sterimol/B2: 3.07793	Sterimol/B3: 5.3277
Sterimol/B4: 8.14785	Sterimol/L: 13.4083

Surface and Volume Properties
Accessible surface: 521.988	Positive charged surface: 350.418	Negative charged surface: 171.57	Volume: 310.625
Hydrophobic surface: 470.093	Hydrophilic surface: 51.895

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

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Parent related molecule:

MMs03062167
PUBCHEM-ZINC03733403