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


COMGENEX-ZINC04717744

 MMsINC code: MMs01155044
Type: Neutral
Formula: C25H35N5O
SMILES:   O=C(NC(CCCN(CC)CC)C)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1)C
InChI:   InChI=1/C25H35N5O/c1-6-29(7-2)16-9-12-20(4)26-25(31)24-18-22(23-14-10-15-28(23)5)27-30(24)21-13-8-11-19(3)17-21/h8,10-11,13-15,17-18,20H,6-7,9,12,16H2,1-5H3,(H,26,31)/t20-/m0/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)=79.4918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.589 g/mol  logS: -4.29603  SlogP: 4.78572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179545  Sterimol/B1: 4.22436  Sterimol/B2: 4.61035  Sterimol/B3: 6.31974
  Sterimol/B4: 9.5087  Sterimol/L: 17.8921 
 
 Surface and Volume Properties
  Accessible surface: 787.829  Positive charged surface: 523.401  Negative charged surface: 264.429  Volume: 445.125
  Hydrophobic surface: 658.651  Hydrophilic surface: 129.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs01155045
COMGENEX-ZINC04717744