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NCID-ZINC06018009

 MMsINC code: MMs02517339
Type: Neutral
Formula: C27H38N2O4
SMILES:   O1C2C34C5(CC(C(O)(CCC)C)C2(OC)C=C5)C(N(CC3)CCN)Cc2c4c1c(OC)c
c2
InChI:   InChI=1/C27H38N2O4/c1-5-8-24(2,30)19-16-25-9-10-27(19,32-4)23-26(25)11-13-29(14-12-28)20(25)15-17-6-7-18(31-3)22(33-23)21(17)26/h6-7,9-10,19-20,23,30H,5,8,11-16,28H2,1-4H3/t19-,20+,23+,24-,25-,26-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=243.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.611 g/mol  logS: -3.56651  SlogP: 2.79547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212249  Sterimol/B1: 3.04332  Sterimol/B2: 4.05493  Sterimol/B3: 5.61633
  Sterimol/B4: 9.51279  Sterimol/L: 17.386 
 
 Surface and Volume Properties
  Accessible surface: 685.845  Positive charged surface: 553.853  Negative charged surface: 131.992  Volume: 439.75
  Hydrophobic surface: 532.359  Hydrophilic surface: 153.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02517340
NCID-ZINC06018009