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ENAMINE-ZINC05965928

 MMsINC code: MMs01648971
Type: Neutral
Formula: C25H26N2O4
SMILES:   O(C)c1ccccc1CNC(=O)COC(=O)c1c2CC(CCc2nc2c1cccc2)C
InChI:   InChI=1/C25H26N2O4/c1-16-11-12-21-19(13-16)24(18-8-4-5-9-20(18)27-21)25(29)31-15-23(28)26-14-17-7-3-6-10-22(17)30-2/h3-10,16H,11-15H2,1-2H3,(H,26,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -5.95003  SlogP: 4.10774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031235  Sterimol/B1: 2.17197  Sterimol/B2: 3.3179  Sterimol/B3: 3.955
  Sterimol/B4: 11.2346  Sterimol/L: 18.6523 
 
 Surface and Volume Properties
  Accessible surface: 733.045  Positive charged surface: 490.383  Negative charged surface: 237.765  Volume: 409.125
  Hydrophobic surface: 612.047  Hydrophilic surface: 120.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.