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CHEMDIV-ZINC06805580

 MMsINC code: MMs01032829
Type: Neutral
Formula: C21H25N7O2
SMILES:   O=C(N)C1CCN(CC1)C1=Nn2c(nnc2CCC(=O)Nc2ccc(cc2)C)C=C1
InChI:   InChI=1/C21H25N7O2/c1-14-2-4-16(5-3-14)23-20(29)9-8-18-25-24-17-6-7-19(26-28(17)18)27-12-10-15(11-13-27)21(22)30/h2-7,15H,8-13H2,1H3,(H2,22,30)(H,23,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.478 g/mol  logS: -3.41724  SlogP: 1.54349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351592  Sterimol/B1: 3.05149  Sterimol/B2: 3.96276  Sterimol/B3: 3.99998
  Sterimol/B4: 8.85743  Sterimol/L: 19.2486 
 
 Surface and Volume Properties
  Accessible surface: 713.316  Positive charged surface: 465.259  Negative charged surface: 248.058  Volume: 383.125
  Hydrophobic surface: 495.61  Hydrophilic surface: 217.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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
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Ions/Tautomers related molecules: no related molecules available.