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


COMGENEX-ZINC06690437

 MMsINC code: MMs01185816
Type: Neutral
Formula: C20H29N5O4
SMILES:   O1CCN(CC1)CCn1c2c(nc1C(NC(=O)NCCC)C)cc(cc2)C(O)=O
InChI:   InChI=1/C20H29N5O4/c1-3-6-21-20(28)22-14(2)18-23-16-13-15(19(26)27)4-5-17(16)25(18)8-7-24-9-11-29-12-10-24/h4-5,13-14H,3,6-12H2,1-2H3,(H,26,27)(H2,21,22,28)/t14-/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)=28.8609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.483 g/mol  logS: -2.53272  SlogP: 2.1988  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128621  Sterimol/B1: 2.54877  Sterimol/B2: 5.50833  Sterimol/B3: 6.20844
  Sterimol/B4: 9.06559  Sterimol/L: 18.2284 
 
 Surface and Volume Properties
  Accessible surface: 708.222  Positive charged surface: 521.001  Negative charged surface: 187.221  Volume: 388.375
  Hydrophobic surface: 481.064  Hydrophilic surface: 227.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.