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


PUBCHEM-ZINC03688246

 MMsINC code: MMs03042601
Type: Ionized
Formula: C25H29N2O+
SMILES:   O(C)c1cc2c(cc1-c1[nH]c3c(c1CCCC[NH3+])c(cc(c3)C)C)cccc2
InChI:   InChI=1/C25H28N2O/c1-16-12-17(2)24-20(10-6-7-11-26)25(27-22(24)13-16)21-14-18-8-4-5-9-19(18)15-23(21)28-3/h4-5,8-9,12-15,27H,6-7,10-11,26H2,1-3H3/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)=72.5886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.52 g/mol  logS: -7.0516  SlogP: 5.17811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215223  Sterimol/B1: 2.55022  Sterimol/B2: 3.79385  Sterimol/B3: 6.96286
  Sterimol/B4: 10.9304  Sterimol/L: 16.939 
 
 Surface and Volume Properties
  Accessible surface: 700.989  Positive charged surface: 496.312  Negative charged surface: 189.837  Volume: 397.625
  Hydrophobic surface: 596.59  Hydrophilic surface: 104.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03042600
PUBCHEM-ZINC03688246