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PUBCHEM-ZINC04671200

 MMsINC code: MMs03151214
Type: Neutral
Formula: C27H42N4O
SMILES:   Oc1c(cc(cc1C(C)(C)C)\C=N\Nc1nc(cc(n1)CCCC)CCCC)C(C)(C)C
InChI:   InChI=1/C27H42N4O/c1-9-11-13-20-17-21(14-12-10-2)30-25(29-20)31-28-18-19-15-22(26(3,4)5)24(32)23(16-19)27(6,7)8/h15-18,32H,9-14H2,1-8H3,(H,29,30,31)/b28-18+

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Potential Energy
Epot(MMFF94)=113.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.66 g/mol  logS: -8.65302  SlogP: 6.90834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453178  Sterimol/B1: 2.52637  Sterimol/B2: 2.68718  Sterimol/B3: 5.43604
  Sterimol/B4: 11.8064  Sterimol/L: 19.5887 
 
 Surface and Volume Properties
  Accessible surface: 808.687  Positive charged surface: 593.488  Negative charged surface: 215.199  Volume: 478.375
  Hydrophobic surface: 592.27  Hydrophilic surface: 216.417
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.