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ENAMINE-ZINC02636126

 MMsINC code: MMs01265719
Type: Neutral
Formula: C25H25N3O4
SMILES:   o1c(ccc1C(OC)=O)Cn1c2c(nc1C(NC(=O)c1ccccc1)CCC)cccc2
InChI:   InChI=1/C25H25N3O4/c1-3-9-20(27-24(29)17-10-5-4-6-11-17)23-26-19-12-7-8-13-21(19)28(23)16-18-14-15-22(32-18)25(30)31-2/h4-8,10-15,20H,3,9,16H2,1-2H3,(H,27,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.492 g/mol  logS: -6.54276  SlogP: 5.0973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329927  Sterimol/B1: 2.16777  Sterimol/B2: 2.35097  Sterimol/B3: 8.86436
  Sterimol/B4: 11.0754  Sterimol/L: 16.1162 
 
 Surface and Volume Properties
  Accessible surface: 718.435  Positive charged surface: 446.346  Negative charged surface: 272.089  Volume: 420
  Hydrophobic surface: 610.089  Hydrophilic surface: 108.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.