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ENAMINE-ZINC04979498

 MMsINC code: MMs01571353
Type: Neutral
Formula: C23H22N2O4
SMILES:   O(C)c1cc(ccc1)CNC(=O)COC(=O)c1c2CCCc2nc2c1cccc2
InChI:   InChI=1/C23H22N2O4/c1-28-16-7-4-6-15(12-16)13-24-21(26)14-29-23(27)22-17-8-2-3-10-19(17)25-20-11-5-9-18(20)22/h2-4,6-8,10,12H,5,9,11,13-14H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -4.91959  SlogP: 3.47164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259125  Sterimol/B1: 3.34954  Sterimol/B2: 4.08422  Sterimol/B3: 4.70048
  Sterimol/B4: 7.1871  Sterimol/L: 19.6059 
 
 Surface and Volume Properties
  Accessible surface: 710.068  Positive charged surface: 458.384  Negative charged surface: 245.419  Volume: 373.875
  Hydrophobic surface: 592.674  Hydrophilic surface: 117.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.