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PUBCHEM-ZINC04705513

 MMsINC code: MMs03161474
Type: Neutral
Formula: C25H30N4O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=N\NC(=O)c1[nH]nc(c1)-c1ccccc1)C(C)(C)
C
InChI:   InChI=1/C25H30N4O2/c1-24(2,3)18-12-16(13-19(22(18)30)25(4,5)6)15-26-29-23(31)21-14-20(27-28-21)17-10-8-7-9-11-17/h7-15,30H,1-6H3,(H,27,28)(H,29,31)/b26-15+

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Potential Energy
Epot(MMFF94)=147.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -7.5726  SlogP: 5.1412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202591  Sterimol/B1: 2.18547  Sterimol/B2: 3.61788  Sterimol/B3: 3.63747
  Sterimol/B4: 9.4672  Sterimol/L: 21.7087 
 
 Surface and Volume Properties
  Accessible surface: 747.202  Positive charged surface: 457.845  Negative charged surface: 289.358  Volume: 421.5
  Hydrophobic surface: 492.398  Hydrophilic surface: 254.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.