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ENAMINE-ZINC01802392

 MMsINC code: MMs01244652
Type: Neutral
Formula: C29H44N2O
SMILES:   Oc1c(cc(cc1C(C)(C)C)C(N1CCC(CC1)C)c1ccc(N(C)C)cc1)C(C)(C)C
InChI:   InChI=1/C29H44N2O/c1-20-14-16-31(17-15-20)26(21-10-12-23(13-11-21)30(8)9)22-18-24(28(2,3)4)27(32)25(19-22)29(5,6)7/h10-13,18-20,26,32H,14-17H2,1-9H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.684 g/mol  logS: -7.27132  SlogP: 6.97  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.370451  Sterimol/B1: 2.24442  Sterimol/B2: 4.98464  Sterimol/B3: 6.26726
  Sterimol/B4: 12.6517  Sterimol/L: 15.1235 
 
 Surface and Volume Properties
  Accessible surface: 758.167  Positive charged surface: 580.952  Negative charged surface: 177.214  Volume: 482.25
  Hydrophobic surface: 627.413  Hydrophilic surface: 130.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01244653
ENAMINE-ZINC01802392