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


PUBCHEM-ZINC03694061

 MMsINC code: MMs03045164
Type: Ionized
Formula: C27H35N4O+
SMILES:   O(CC)c1ccccc1-n1nc(c2CCCCNc12)C1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C27H34N4O/c1-2-32-25-14-7-6-13-24(25)31-27-23(12-8-9-17-28-27)26(29-31)22-15-18-30(19-16-22)20-21-10-4-3-5-11-21/h3-7,10-11,13-14,22,28H,2,8-9,12,15-20H2,1H3/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)=94.6945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.604 g/mol  logS: -4.8678  SlogP: 4.24807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916028  Sterimol/B1: 3.06031  Sterimol/B2: 3.7019  Sterimol/B3: 5.00466
  Sterimol/B4: 9.67549  Sterimol/L: 17.4343 
 
 Surface and Volume Properties
  Accessible surface: 724.162  Positive charged surface: 526.961  Negative charged surface: 197.201  Volume: 453.25
  Hydrophobic surface: 667.51  Hydrophilic surface: 56.652
 
 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:


MMs03045163
PUBCHEM-ZINC03694061