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IFLAB-ZINC04358561

 MMsINC code: MMs02047168
Type: Neutral
Formula: C20H26N6O2
SMILES:   O(CCCNC1=Nn2c(nnc2CCNC(=O)c2ccc(cc2)C)C=C1)CC
InChI:   InChI=1/C20H26N6O2/c1-3-28-14-4-12-21-17-9-10-18-23-24-19(26(18)25-17)11-13-22-20(27)16-7-5-15(2)6-8-16/h5-10H,3-4,11-14H2,1-2H3,(H,21,25)(H,22,27)

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Potential Energy
Epot(MMFF94)=51.5776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.468 g/mol  logS: -3.66955  SlogP: 1.76359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474701  Sterimol/B1: 2.48403  Sterimol/B2: 3.64842  Sterimol/B3: 4.01415
  Sterimol/B4: 13.383  Sterimol/L: 17.4634 
 
 Surface and Volume Properties
  Accessible surface: 741.891  Positive charged surface: 501.787  Negative charged surface: 240.104  Volume: 373.625
  Hydrophobic surface: 583.346  Hydrophilic surface: 158.545
 
 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.