MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03414398

Type: Ionized
Formula: C₂₂H₃₇ClN₂+2

SMILES:

Clc1ccccc1C[NH2+]CC1CCC(CC1)C[NH2+]CC1CCCCC1

InChI:

InChI=1/C22H35ClN2/c23-22-9-5-4-8-21(22)17-25-16-20-12-10-19(11-13-20)15-24-14-18-6-2-1-3-7-18/h4-5,8-9,18-20,24-25H,1-3,6-7,10-17H2/p+2/t19-,20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6167 kcal/mol

Physical Properties
Molecular Weight: 365.005 g/mol	logS: -4.86078	SlogP: 3.6199	Reactive groups: 0

Topological Properties
Globularity: 0.0286689	Sterimol/B1: 2.16063	Sterimol/B2: 4.02434	Sterimol/B3: 4.8289
Sterimol/B4: 7.00705	Sterimol/L: 21.0482

Surface and Volume Properties
Accessible surface: 701.925	Positive charged surface: 533.785	Negative charged surface: 168.14	Volume: 396.875
Hydrophobic surface: 658.79	Hydrophilic surface: 43.135

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

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:

MMs03414397
PUBCHEM-ZINC05847204