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CHEMDIV-ZINC07004320

 MMsINC code: MMs01070378
Type: Neutral
Formula: C20H23N5O2
SMILES:   o1nc(c2c1ncnc2N1CC(CCC1)C(=O)Nc1cc(ccc1C)C)C
InChI:   InChI=1/C20H23N5O2/c1-12-6-7-13(2)16(9-12)23-19(26)15-5-4-8-25(10-15)18-17-14(3)24-27-20(17)22-11-21-18/h6-7,9,11,15H,4-5,8,10H2,1-3H3,(H,23,26)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=120.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.437 g/mol  logS: -5.03701  SlogP: 3.39816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107556  Sterimol/B1: 1.969  Sterimol/B2: 4.83296  Sterimol/B3: 5.20144
  Sterimol/B4: 8.55122  Sterimol/L: 16.3025 
 
 Surface and Volume Properties
  Accessible surface: 621.933  Positive charged surface: 409.581  Negative charged surface: 209.063  Volume: 351.75
  Hydrophobic surface: 488.787  Hydrophilic surface: 133.146
 
 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.