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ENAMINE-ZINC03359473

 MMsINC code: MMs01394973
Type: Neutral
Formula: C28H36N2O2
SMILES:   O(C)c1c(cccc1OC)C1c2c([nH]c3c2cccc3)C2(NC1)CCC(CC2)C(C)(C)C
InChI:   InChI=1/C28H36N2O2/c1-27(2,3)18-13-15-28(16-14-18)26-24(20-9-6-7-11-22(20)30-26)21(17-29-28)19-10-8-12-23(31-4)25(19)32-5/h6-12,18,21,29-30H,13-17H2,1-5H3/t18-,21-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.608 g/mol  logS: -7.02731  SlogP: 6.6633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123879  Sterimol/B1: 3.79377  Sterimol/B2: 5.42665  Sterimol/B3: 5.77148
  Sterimol/B4: 5.82859  Sterimol/L: 18.6052 
 
 Surface and Volume Properties
  Accessible surface: 685.322  Positive charged surface: 491.063  Negative charged surface: 191.268  Volume: 444.125
  Hydrophobic surface: 602.172  Hydrophilic surface: 83.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs01394974
ENAMINE-ZINC03359473