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PUBCHEM-ZINC02507485

 MMsINC code: MMs02890612
Type: Neutral
Formula: C25H30N2O2
SMILES:   Oc1c(cc(cc1C(C)C)\C=C(\C(=O)NCCCc1ccccc1)/C#N)C(C)C
InChI:   InChI=1/C25H30N2O2/c1-17(2)22-14-20(15-23(18(3)4)24(22)28)13-21(16-26)25(29)27-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,17-18,28H,8,11-12H2,1-4H3,(H,27,29)/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -6.4748  SlogP: 5.29495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425107  Sterimol/B1: 2.65697  Sterimol/B2: 2.91405  Sterimol/B3: 4.70268
  Sterimol/B4: 7.99168  Sterimol/L: 20.5874 
 
 Surface and Volume Properties
  Accessible surface: 730.455  Positive charged surface: 471.993  Negative charged surface: 258.462  Volume: 410.25
  Hydrophobic surface: 534.346  Hydrophilic surface: 196.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.