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PUBCHEM-ZINC06202684

 MMsINC code: MMs03610277
Type: Neutral
Formula: C25H29NO
SMILES:   Oc1c(cc(cc1C)\C=N\c1ccc(cc1)C12CC3CC(C1)CC(C2)C3)C
InChI:   InChI=1/C25H29NO/c1-16-7-21(8-17(2)24(16)27)15-26-23-5-3-22(4-6-23)25-12-18-9-19(13-25)11-20(10-18)14-25/h3-8,15,18-20,27H,9-14H2,1-2H3/b26-15+/t18-,19+,20-,25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.513 g/mol  logS: -8.07339  SlogP: 6.22744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379495  Sterimol/B1: 2.21629  Sterimol/B2: 3.51938  Sterimol/B3: 4.36214
  Sterimol/B4: 7.0284  Sterimol/L: 18.9454 
 
 Surface and Volume Properties
  Accessible surface: 647.288  Positive charged surface: 458.262  Negative charged surface: 189.026  Volume: 376.125
  Hydrophobic surface: 595.026  Hydrophilic surface: 52.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.