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ENAMINE-ZINC06831473

 MMsINC code: MMs01701215
Type: Neutral
Formula: C24H26N2O5
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C(OC(=O)Cc2c3c(oc2)cc(cc3)C)C)cc1
InChI:   InChI=1/C24H26N2O5/c1-16-3-8-21-18(15-30-22(21)13-16)14-23(27)31-17(2)24(28)25-19-4-6-20(7-5-19)26-9-11-29-12-10-26/h3-8,13,15,17H,9-12,14H2,1-2H3,(H,25,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -6.28986  SlogP: 3.69069  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0262605  Sterimol/B1: 2.19889  Sterimol/B2: 2.25889  Sterimol/B3: 4.90201
  Sterimol/B4: 8.21738  Sterimol/L: 22.1565 
 
 Surface and Volume Properties
  Accessible surface: 738.81  Positive charged surface: 484.904  Negative charged surface: 250.839  Volume: 406.5
  Hydrophobic surface: 617.673  Hydrophilic surface: 121.137
 
 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.