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


CHEMBRIDGE-ZINC00755152

 MMsINC code: MMs00643656
Type: Ionized
Formula: C27H29N2O+
SMILES:   O=C(N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)C1CC1c1ccccc1
InChI:   InChI=1/C27H28N2O/c30-27(25-20-24(25)21-10-4-1-5-11-21)29-18-16-28(17-19-29)26(22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-26H,16-20H2/p+1/t24-,25+/m1/s1

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)=97.0815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.542 g/mol  logS: -5.02628  SlogP: 3.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705585  Sterimol/B1: 3.71861  Sterimol/B2: 4.39319  Sterimol/B3: 5.42065
  Sterimol/B4: 6.13684  Sterimol/L: 19.5927 
 
 Surface and Volume Properties
  Accessible surface: 714.815  Positive charged surface: 455.217  Negative charged surface: 259.598  Volume: 425.5
  Hydrophobic surface: 665.67  Hydrophilic surface: 49.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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
  search links for this molecule:  
   
Parent related molecule:


MMs00643655
CHEMBRIDGE-ZINC00755152