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CHEMDIV-ZINC06899823

 MMsINC code: MMs01058359
Type: Neutral
Formula: C21H25N7O
SMILES:   O=C(Nc1ncccc1)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C21H25N7O/c29-21(25-16-8-3-4-10-22-16)15-7-6-11-27(13-15)19-18-20(24-14-23-19)28-12-5-1-2-9-17(28)26-18/h3-4,8,10,14-15H,1-2,5-7,9,11-13H2,(H,22,25,29)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.479 g/mol  logS: -3.58403  SlogP: 3.06917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207014  Sterimol/B1: 2.66815  Sterimol/B2: 3.83519  Sterimol/B3: 4.38583
  Sterimol/B4: 5.76653  Sterimol/L: 20.7645 
 
 Surface and Volume Properties
  Accessible surface: 657.338  Positive charged surface: 516.154  Negative charged surface: 141.184  Volume: 371.875
  Hydrophobic surface: 534.63  Hydrophilic surface: 122.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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
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Ions/Tautomers related molecules: no related molecules available.