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PUBCHEM-ZINC05930216

 MMsINC code: MMs03448973
Type: Neutral
Formula: C28H37NO2
SMILES:   OC1CC2=CCC3C4C\C(=C/c5ccc(N(C)C)cc5)\C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C28H37NO2/c1-27-13-11-22(30)17-20(27)7-10-23-24(27)12-14-28(2)25(23)16-19(26(28)31)15-18-5-8-21(9-6-18)29(3)4/h5-9,15,22-25,30H,10-14,16-17H2,1-4H3/b19-15-/t22-,23+,24-,25-,27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.609 g/mol  logS: -5.51987  SlogP: 5.6387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0389407  Sterimol/B1: 2.46024  Sterimol/B2: 2.6813  Sterimol/B3: 4.6997
  Sterimol/B4: 5.99486  Sterimol/L: 21.3727 
 
 Surface and Volume Properties
  Accessible surface: 682.824  Positive charged surface: 508.255  Negative charged surface: 174.57  Volume: 430.75
  Hydrophobic surface: 578.424  Hydrophilic surface: 104.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.