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PUBCHEM-ZINC04671202

 MMsINC code: MMs03151216
Type: Neutral
Formula: C25H30N4O
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=N\Nc1nc(ccn1)-c1ccccc1)C(C)(C)C
InChI:   InChI=1/C25H30N4O/c1-24(2,3)19-14-17(15-20(22(19)30)25(4,5)6)16-27-29-23-26-13-12-21(28-23)18-10-8-7-9-11-18/h7-16,30H,1-6H3,(H,26,28,29)/b27-16+

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Potential Energy
Epot(MMFF94)=137.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.542 g/mol  logS: -7.957  SlogP: 5.8902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246137  Sterimol/B1: 2.17717  Sterimol/B2: 3.61788  Sterimol/B3: 3.63592
  Sterimol/B4: 9.44409  Sterimol/L: 20.2079 
 
 Surface and Volume Properties
  Accessible surface: 732.286  Positive charged surface: 477.43  Negative charged surface: 249.161  Volume: 416.875
  Hydrophobic surface: 538.738  Hydrophilic surface: 193.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.