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PUBCHEM-ZINC04651278

 MMsINC code: MMs03146427
Type: Neutral
Formula: C27H32N2O
SMILES:   O=C(NC1CCCCC1C)c1cc(nc2c1cccc2)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C27H32N2O/c1-18(2)16-20-12-14-21(15-13-20)26-17-23(22-9-5-7-11-25(22)28-26)27(30)29-24-10-6-4-8-19(24)3/h5,7,9,11-15,17-19,24H,4,6,8,10,16H2,1-3H3,(H,29,30)/t19-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.566 g/mol  logS: -8.20722  SlogP: 6.40877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463502  Sterimol/B1: 2.27383  Sterimol/B2: 3.19698  Sterimol/B3: 5.32448
  Sterimol/B4: 11.1237  Sterimol/L: 18.2734 
 
 Surface and Volume Properties
  Accessible surface: 725.093  Positive charged surface: 465.615  Negative charged surface: 249.221  Volume: 422.625
  Hydrophobic surface: 624.399  Hydrophilic surface: 100.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.