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ENAMINE-ZINC04524542

 MMsINC code: MMs01545856
Type: Neutral
Formula: C25H24N2O4
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(OCC(=O)c1cc3CCCc3cc1)=O)CCCCC2
InChI:   InChI=1/C25H24N2O4/c28-22(18-9-8-16-5-4-6-17(16)13-18)15-31-25(30)19-10-11-20-21(14-19)26-23-7-2-1-3-12-27(23)24(20)29/h8-11,13-14H,1-7,12,15H2

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Potential Energy
Epot(MMFF94)=87.5264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.56353  SlogP: 4.27474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117908  Sterimol/B1: 2.71915  Sterimol/B2: 2.90771  Sterimol/B3: 3.41617
  Sterimol/B4: 5.85081  Sterimol/L: 23.1725 
 
 Surface and Volume Properties
  Accessible surface: 700.125  Positive charged surface: 455.505  Negative charged surface: 244.62  Volume: 395.125
  Hydrophobic surface: 581.876  Hydrophilic surface: 118.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.