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CHEMDIV-ZINC06936142

 MMsINC code: MMs01064696
Type: Neutral
Formula: C21H26N6O2
SMILES:   o1cccc1CNC(=O)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C21H26N6O2/c28-21(22-12-16-7-5-11-29-16)15-6-4-9-26(13-15)19-18-20(24-14-23-19)27-10-3-1-2-8-17(27)25-18/h5,7,11,14-15H,1-4,6,8-10,12-13H2,(H,22,28)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=104.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.479 g/mol  logS: -4.22652  SlogP: 3.21127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323464  Sterimol/B1: 2.79383  Sterimol/B2: 3.17059  Sterimol/B3: 4.6067
  Sterimol/B4: 6.80557  Sterimol/L: 20.7243 
 
 Surface and Volume Properties
  Accessible surface: 681.757  Positive charged surface: 504.009  Negative charged surface: 177.748  Volume: 374.875
  Hydrophobic surface: 548.747  Hydrophilic surface: 133.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.