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ENAMINE-ZINC03560398

 MMsINC code: MMs01508643
Type: Neutral
Formula: C24H31N3O4
SMILES:   O1CCN(CC1)c1ccccc1NC(=O)C(NC(=O)c1ccc(OCC)cc1)C(C)C
InChI:   InChI=1/C24H31N3O4/c1-4-31-19-11-9-18(10-12-19)23(28)26-22(17(2)3)24(29)25-20-7-5-6-8-21(20)27-13-15-30-16-14-27/h5-12,17,22H,4,13-16H2,1-3H3,(H,25,29)(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -4.85467  SlogP: 3.315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562367  Sterimol/B1: 4.06715  Sterimol/B2: 4.87063  Sterimol/B3: 5.01106
  Sterimol/B4: 6.76192  Sterimol/L: 20.3938 
 
 Surface and Volume Properties
  Accessible surface: 742.316  Positive charged surface: 509.478  Negative charged surface: 232.838  Volume: 421.75
  Hydrophobic surface: 606.485  Hydrophilic surface: 135.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.