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


CHEMDIV-ZINC06767783

 MMsINC code: MMs01017385
Type: Neutral
Formula: C21H25N5O2
SMILES:   O(C)c1cc2c([nH]cc2CCNC(=O)C2CCN(CC2)c2nccnc2)cc1
InChI:   InChI=1/C21H25N5O2/c1-28-17-2-3-19-18(12-17)16(13-25-19)4-7-24-21(27)15-5-10-26(11-6-15)20-14-22-8-9-23-20/h2-3,8-9,12-15,25H,4-7,10-11H2,1H3,(H,24,27)

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)=120.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.464 g/mol  logS: -1.75835  SlogP: 2.54177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248652  Sterimol/B1: 2.53307  Sterimol/B2: 2.6115  Sterimol/B3: 4.16607
  Sterimol/B4: 8.33681  Sterimol/L: 21.3584 
 
 Surface and Volume Properties
  Accessible surface: 684.422  Positive charged surface: 533.205  Negative charged surface: 146.116  Volume: 368.5
  Hydrophobic surface: 547.709  Hydrophilic surface: 136.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.