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ENAMINE-ZINC06114450

 MMsINC code: MMs01658162
Type: Neutral
Formula: C24H28N2O4
SMILES:   O=C1N(CCC1)Cc1ccc(cc1)C(OCC(=O)NC(CCC)c1ccccc1)=O
InChI:   InChI=1/C24H28N2O4/c1-2-7-21(19-8-4-3-5-9-19)25-22(27)17-30-24(29)20-13-11-18(12-14-20)16-26-15-6-10-23(26)28/h3-5,8-9,11-14,21H,2,6-7,10,15-17H2,1H3,(H,25,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -5.02395  SlogP: 3.9853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689453  Sterimol/B1: 2.15326  Sterimol/B2: 3.97906  Sterimol/B3: 5.176
  Sterimol/B4: 8.57514  Sterimol/L: 21.1246 
 
 Surface and Volume Properties
  Accessible surface: 743.458  Positive charged surface: 484.476  Negative charged surface: 258.982  Volume: 408.5
  Hydrophobic surface: 609.041  Hydrophilic surface: 134.417
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.