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CHEMDIV-ZINC07004271

 MMsINC code: MMs01070359
Type: Neutral
Formula: C20H23N5O2
SMILES:   o1nc(c2c1ncnc2N1CC(CCC1)C(=O)Nc1ccc(cc1)CC)C
InChI:   InChI=1/C20H23N5O2/c1-3-14-6-8-16(9-7-14)23-19(26)15-5-4-10-25(11-15)18-17-13(2)24-27-20(17)22-12-21-18/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,23,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=113.591 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: 0.0819929  Sterimol/B1: 4.42484  Sterimol/B2: 4.50323  Sterimol/B3: 4.59097
  Sterimol/B4: 4.92234  Sterimol/L: 18.8939 
 
 Surface and Volume Properties
  Accessible surface: 635.531  Positive charged surface: 423.584  Negative charged surface: 208.358  Volume: 349.75
  Hydrophobic surface: 471.255  Hydrophilic surface: 164.276
 
 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.