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CHEMDIV-ZINC07004176

 MMsINC code: MMs01070320
Type: Neutral
Formula: C20H23N5O2
SMILES:   o1nc(c2c1ncnc2N1CCC(CC1)C(=O)Nc1cc(ccc1)CC)C
InChI:   InChI=1/C20H23N5O2/c1-3-14-5-4-6-16(11-14)23-19(26)15-7-9-25(10-8-15)18-17-13(2)24-27-20(17)22-12-21-18/h4-6,11-12,15H,3,7-10H2,1-2H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=112.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.437 g/mol  logS: -5.39176  SlogP: 3.34369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504734  Sterimol/B1: 2.03277  Sterimol/B2: 4.01798  Sterimol/B3: 5.63777
  Sterimol/B4: 5.78796  Sterimol/L: 18.963 
 
 Surface and Volume Properties
  Accessible surface: 629.482  Positive charged surface: 424.142  Negative charged surface: 201.414  Volume: 350.875
  Hydrophobic surface: 461.441  Hydrophilic surface: 168.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
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Ions/Tautomers related molecules: no related molecules available.