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PUBCHEM-ZINC05420948

 MMsINC code: MMs03264071
Type: Neutral
Formula: C29H35NO2
SMILES:   OC1(C23C(C4C(C5C(=CC(=O)CC5)CC4)C(C2)c2c(cc(N(C)C)cc2)C3)CC1
)C#CC
InChI:   InChI=1/C29H35NO2/c1-4-12-29(32)13-11-26-24-8-5-18-15-21(31)7-10-23(18)27(24)25-17-28(26,29)16-19-14-20(30(2)3)6-9-22(19)25/h6,9,14-15,23-27,32H,5,7-8,10-11,13,16-17H2,1-3H3/t23-,24-,25-,26-,27+,28+,29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.604 g/mol  logS: -6.48413  SlogP: 4.87848  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171623  Sterimol/B1: 2.49156  Sterimol/B2: 3.07796  Sterimol/B3: 5.73056
  Sterimol/B4: 10.5634  Sterimol/L: 14.8991 
 
 Surface and Volume Properties
  Accessible surface: 693.802  Positive charged surface: 506.767  Negative charged surface: 187.034  Volume: 436.625
  Hydrophobic surface: 592.478  Hydrophilic surface: 101.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.