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PUBCHEM-ZINC03924650

 MMsINC code: MMs03084701
Type: Neutral
Formula: C30H39NO2
SMILES:   O1CCCC12CCC1C3C(=C4C(CC3C)=CC(=O)CC4)C(CC12C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C30H39NO2/c1-19-16-21-17-23(32)10-11-24(21)28-25(20-6-8-22(9-7-20)31(3)4)18-29(2)26(27(19)28)12-14-30(29)13-5-15-33-30/h6-9,17,19,25-27H,5,10-16,18H2,1-4H3/t19-,25+,26-,27-,29-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=241.083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.647 g/mol  logS: -6.21679  SlogP: 6.4473  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.327319  Sterimol/B1: 2.06042  Sterimol/B2: 6.57902  Sterimol/B3: 7.6291
  Sterimol/B4: 8.03465  Sterimol/L: 14.4815 
 
 Surface and Volume Properties
  Accessible surface: 681.726  Positive charged surface: 518.676  Negative charged surface: 163.05  Volume: 453.625
  Hydrophobic surface: 608.749  Hydrophilic surface: 72.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.