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PUBCHEM-ZINC03347020

 MMsINC code: MMs03012105
Type: Neutral
Formula: C27H24N2O2
SMILES:   o1cc(c2c1cc1CCCc1c2)CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C27H24N2O2/c1-2-29-24-9-4-3-8-21(24)23-15-20(10-11-25(23)29)28-27(30)14-19-16-31-26-13-18-7-5-6-17(18)12-22(19)26/h3-4,8-13,15-16H,2,5-7,14H2,1H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.501 g/mol  logS: -8.58049  SlogP: 6.49681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110856  Sterimol/B1: 3.56156  Sterimol/B2: 4.3497  Sterimol/B3: 6.04123
  Sterimol/B4: 7.66777  Sterimol/L: 18.8216 
 
 Surface and Volume Properties
  Accessible surface: 707.552  Positive charged surface: 434.398  Negative charged surface: 258.297  Volume: 403.625
  Hydrophobic surface: 636.812  Hydrophilic surface: 70.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.