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PUBCHEM-ZINC06149017

 MMsINC code: MMs03564965
Type: Neutral
Formula: C24H34N6O2
SMILES:   O1CCCC1CN(CC1=Cc2c(NC1=O)c(cc(c2)C)C)Cc1nnnn1C(CC)(C)C
InChI:   InChI=1/C24H34N6O2/c1-6-24(4,5)30-21(26-27-28-30)15-29(14-20-8-7-9-32-20)13-19-12-18-11-16(2)10-17(3)22(18)25-23(19)31/h10-12,20H,6-9,13-15H2,1-5H3,(H,25,31)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=124.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.576 g/mol  logS: -4.07979  SlogP: 4.02964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189685  Sterimol/B1: 2.32201  Sterimol/B2: 2.8626  Sterimol/B3: 6.6555
  Sterimol/B4: 9.73201  Sterimol/L: 15.3329 
 
 Surface and Volume Properties
  Accessible surface: 685.815  Positive charged surface: 454.432  Negative charged surface: 196.656  Volume: 436.75
  Hydrophobic surface: 576.74  Hydrophilic surface: 109.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs03564966
PUBCHEM-ZINC06149017