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ENAMINE-ZINC06602790

 MMsINC code: MMs01684001
Type: Neutral
Formula: C23H26N2O4
SMILES:   O=C1N(CC(C1)C(=O)NC(Cc1ccccc1)C(OC)=O)c1cccc(C)c1C
InChI:   InChI=1/C23H26N2O4/c1-15-8-7-11-20(16(15)2)25-14-18(13-21(25)26)22(27)24-19(23(28)29-3)12-17-9-5-4-6-10-17/h4-11,18-19H,12-14H2,1-3H3,(H,24,27)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.31272  SlogP: 2.55681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138062  Sterimol/B1: 4.62734  Sterimol/B2: 4.91329  Sterimol/B3: 5.94308
  Sterimol/B4: 6.85108  Sterimol/L: 16.6871 
 
 Surface and Volume Properties
  Accessible surface: 673.116  Positive charged surface: 427.137  Negative charged surface: 245.978  Volume: 387.875
  Hydrophobic surface: 592.901  Hydrophilic surface: 80.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.