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CHEMBLOCK-ZINC04788436

 MMsINC code: MMs00580469
Type: Neutral
Formula: C29H35NO2
SMILES:   O(C)c1ccc(cc1C12CC3CC(C1)CC(C2)C3)C(=O)N1CCC(CC1)c1ccccc1
InChI:   InChI=1/C29H35NO2/c1-32-27-8-7-25(16-26(27)29-17-20-13-21(18-29)15-22(14-20)19-29)28(31)30-11-9-24(10-12-30)23-5-3-2-4-6-23/h2-8,16,20-22,24H,9-15,17-19H2,1H3/t20-,21+,22-,29-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.604 g/mol  logS: -8.22304  SlogP: 6.1828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099619  Sterimol/B1: 2.25841  Sterimol/B2: 2.29528  Sterimol/B3: 6.59977
  Sterimol/B4: 8.67072  Sterimol/L: 18.865 
 
 Surface and Volume Properties
  Accessible surface: 716.293  Positive charged surface: 529.275  Negative charged surface: 187.018  Volume: 437.875
  Hydrophobic surface: 682.729  Hydrophilic surface: 33.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.