MMsINC Database Search


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MMsINC code: MMs02625076

Type: Ionized
Formula: C₁₈H₂₂ClN₂+

SMILES:

Clc1cc2c(Nc3c(cccc3)C2CCC[NH+](C)C)cc1

InChI:

InChI=1/C18H21ClN2/c1-21(2)11-5-7-14-15-6-3-4-8-17(15)20-18-10-9-13(19)12-16(14)18/h3-4,6,8-10,12,14,20H,5,7,11H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6651 kcal/mol

Physical Properties
Molecular Weight: 301.841 g/mol	logS: -4.04852	SlogP: 3.4536	Reactive groups: 0

Topological Properties
Globularity: 0.108501	Sterimol/B1: 2.43452	Sterimol/B2: 4.94534	Sterimol/B3: 5.20742
Sterimol/B4: 7.47234	Sterimol/L: 14.0205

Surface and Volume Properties
Accessible surface: 560.522	Positive charged surface: 372.872	Negative charged surface: 187.65	Volume: 311.625
Hydrophobic surface: 485.643	Hydrophilic surface: 74.879

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

MMs02625075
PUBCHEM-ZINC00000169