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


COMGENEX-ZINC06724861

 MMsINC code: MMs01195448
Type: Ionized
Formula: C25H34N3O+
SMILES:   O=C(NCC[NH+](C)C)CC(c1ccccc1)c1c2c(n(c1)CC)c(ccc2)CC
InChI:   InChI=1/C25H33N3O/c1-5-19-13-10-14-21-23(18-28(6-2)25(19)21)22(20-11-8-7-9-12-20)17-24(29)26-15-16-27(3)4/h7-14,18,22H,5-6,15-17H2,1-4H3,(H,26,29)/p+1/t22-/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)=62.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.567 g/mol  logS: -4.17717  SlogP: 3.27267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969195  Sterimol/B1: 5.04815  Sterimol/B2: 5.11228  Sterimol/B3: 5.51583
  Sterimol/B4: 5.95697  Sterimol/L: 19.8363 
 
 Surface and Volume Properties
  Accessible surface: 725.47  Positive charged surface: 529.714  Negative charged surface: 191.231  Volume: 430.625
  Hydrophobic surface: 589.613  Hydrophilic surface: 135.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01195447
COMGENEX-ZINC06724861