logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03687184

 MMsINC code: MMs03041887
Type: Ionized
Formula: C25H29ClN3O+
SMILES:   Clc1cc(c2[nH]c(-c3c4c(nc(cc4)C)c(OCC)cc3)c(c2c1)CCCC[NH3+])C
InChI:   InChI=1/C25H28ClN3O/c1-4-30-22-11-10-19(20-9-8-16(3)28-25(20)22)24-18(7-5-6-12-27)21-14-17(26)13-15(2)23(21)29-24/h8-11,13-14,29H,4-7,12,27H2,1-3H3/p+1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=75.5321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.98 g/mol  logS: -6.34978  SlogP: 5.61661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270447  Sterimol/B1: 2.459  Sterimol/B2: 4.41349  Sterimol/B3: 8.2135
  Sterimol/B4: 9.15508  Sterimol/L: 17.7076 
 
 Surface and Volume Properties
  Accessible surface: 758.386  Positive charged surface: 515.469  Negative charged surface: 237.084  Volume: 422.625
  Hydrophobic surface: 623.929  Hydrophilic surface: 134.457
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03041886
PUBCHEM-ZINC03687184