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ENAMINE-ZINC03240060

 MMsINC code: MMs01324239
Type: Neutral
Formula: C25H26N2O4
SMILES:   O(C)c1ccc(cc1)CNC(=O)COC(=O)c1c2CC(CCc2nc2c1cccc2)C
InChI:   InChI=1/C25H26N2O4/c1-16-7-12-22-20(13-16)24(19-5-3-4-6-21(19)27-22)25(29)31-15-23(28)26-14-17-8-10-18(30-2)11-9-17/h3-6,8-11,16H,7,12-15H2,1-2H3,(H,26,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5034 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: 0.0272119  Sterimol/B1: 2.27807  Sterimol/B2: 3.63973  Sterimol/B3: 3.79954
  Sterimol/B4: 11.0405  Sterimol/L: 20.6787 
 
 Surface and Volume Properties
  Accessible surface: 740.293  Positive charged surface: 492.145  Negative charged surface: 243.34  Volume: 405.75
  Hydrophobic surface: 608.335  Hydrophilic surface: 131.958
 
 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.