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PUBCHEM-ZINC02668902

 MMsINC code: MMs02908788
Type: Neutral
Formula: C29H34N2
SMILES:   n1c2c(n(Cc3ccc(cc3)C(C)C)c1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C29H34N2/c1-20(2)18-23-10-16-26(17-11-23)22(5)29-30-27-8-6-7-9-28(27)31(29)19-24-12-14-25(15-13-24)21(3)4/h6-17,20-22H,18-19H2,1-5H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.605 g/mol  logS: -8.82695  SlogP: 7.82467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825034  Sterimol/B1: 3.63627  Sterimol/B2: 4.23218  Sterimol/B3: 4.60958
  Sterimol/B4: 8.15768  Sterimol/L: 19.7039 
 
 Surface and Volume Properties
  Accessible surface: 738.088  Positive charged surface: 479.502  Negative charged surface: 258.586  Volume: 448.75
  Hydrophobic surface: 621.837  Hydrophilic surface: 116.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.