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


PUBCHEM-ZINC05962994

 MMsINC code: MMs03463335
Type: Neutral
Formula: C23H29N5O
SMILES:   O=C(N1CCC(N(C)c2ncccc2NC(C)C)CC1)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C23H29N5O/c1-16(2)25-20-9-6-12-24-22(20)27(3)18-10-13-28(14-11-18)23(29)21-15-17-7-4-5-8-19(17)26-21/h4-9,12,15-16,18,25-26H,10-11,13-14H2,1-3H3

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)=153.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.519 g/mol  logS: -3.64597  SlogP: 4.1242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150525  Sterimol/B1: 2.56487  Sterimol/B2: 3.17043  Sterimol/B3: 6.6218
  Sterimol/B4: 8.80435  Sterimol/L: 15.5061 
 
 Surface and Volume Properties
  Accessible surface: 678.873  Positive charged surface: 466.139  Negative charged surface: 207.162  Volume: 396.5
  Hydrophobic surface: 586.514  Hydrophilic surface: 92.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.