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


OAKWOOD-ZINC02599630

 MMsINC code: MMs02547397
Type: Ionized
Formula: C25H28N4+2
SMILES:   [nH+]1c2n(C=CC=C2C)c(CN2CC[NH2+]CC2)c1-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H26N4/c1-19-6-5-15-29-23(18-28-16-13-26-14-17-28)24(27-25(19)29)22-11-9-21(10-12-22)20-7-3-2-4-8-20/h2-12,15,26H,13-14,16-18H2,1H3/p+2

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)=113.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.527 g/mol  logS: -5.3456  SlogP: 3.1692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839737  Sterimol/B1: 2.18417  Sterimol/B2: 3.7002  Sterimol/B3: 4.47928
  Sterimol/B4: 11.4366  Sterimol/L: 17.8939 
 
 Surface and Volume Properties
  Accessible surface: 703.408  Positive charged surface: 506.016  Negative charged surface: 191.588  Volume: 405.875
  Hydrophobic surface: 605.835  Hydrophilic surface: 97.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs02547394
OAKWOOD-ZINC02599630