MMsINC Database Search


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

MMsINC code: MMs01383472

Type: Ionized
Formula: C₂₂H₂₆ClN₂O₂+

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)C[NH+]2CCCCCCC2)cc1

InChI:

InChI=1/C22H25ClN2O2/c23-18-11-12-20(19(15-18)22(27)17-9-5-4-6-10-17)24-21(26)16-25-13-7-2-1-3-8-14-25/h4-6,9-12,15H,1-3,7-8,13-14,16H2,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1493 kcal/mol

Physical Properties
Molecular Weight: 385.915 g/mol	logS: -5.73871	SlogP: 3.3585	Reactive groups: 0

Topological Properties
Globularity: 0.0581319	Sterimol/B1: 2.551	Sterimol/B2: 3.3409	Sterimol/B3: 4.41961
Sterimol/B4: 8.42652	Sterimol/L: 18.2934

Surface and Volume Properties
Accessible surface: 660.245	Positive charged surface: 409.911	Negative charged surface: 250.333	Volume: 379.75
Hydrophobic surface: 602.545	Hydrophilic surface: 57.7

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

MMs01383471
ENAMINE-ZINC03341665