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KEYORGANICS-ZINC01390550

 MMsINC code: MMs02099401
Type: Neutral
Formula: C21H24N4O2
SMILES:   O=C1C2=C(Nc3n[nH]c(c3C2c2ccc(NC(=O)C)cc2)C)CC(C1)(C)C
InChI:   InChI=1/C21H24N4O2/c1-11-17-18(13-5-7-14(8-6-13)22-12(2)26)19-15(23-20(17)25-24-11)9-21(3,4)10-16(19)27/h5-8,18H,9-10H2,1-4H3,(H,22,26)(H2,23,24,25)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=79.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.449 g/mol  logS: -4.33501  SlogP: 3.87712  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117648  Sterimol/B1: 2.73789  Sterimol/B2: 2.74008  Sterimol/B3: 4.94133
  Sterimol/B4: 8.41441  Sterimol/L: 16.6526 
 
 Surface and Volume Properties
  Accessible surface: 611.288  Positive charged surface: 399.362  Negative charged surface: 211.926  Volume: 352.375
  Hydrophobic surface: 403.151  Hydrophilic surface: 208.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.