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ENAMINE-ZINC04550200

 MMsINC code: MMs01547173
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(C)c1ccc(cc1)\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(OCC(=O)N)=O)C
InChI:   InChI=1/C25H24N2O4/c1-15-11-17(13-16-7-9-18(30-2)10-8-16)24-20(12-15)23(25(29)31-14-22(26)28)19-5-3-4-6-21(19)27-24/h3-10,13,15H,11-12,14H2,1-2H3,(H2,26,28)/b17-13+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.19011  SlogP: 4.00837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399001  Sterimol/B1: 1.969  Sterimol/B2: 2.50489  Sterimol/B3: 5.12617
  Sterimol/B4: 10.5818  Sterimol/L: 20.0512 
 
 Surface and Volume Properties
  Accessible surface: 703.134  Positive charged surface: 453.261  Negative charged surface: 245.024  Volume: 397.875
  Hydrophobic surface: 513.925  Hydrophilic surface: 189.209
 
 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.