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ENAMINE-ZINC07057934

 MMsINC code: MMs01721236
Type: Neutral
Formula: C24H32N2O3
SMILES:   O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)Nc1ccccc1C(CC)C
InChI:   InChI=1/C24H32N2O3/c1-6-17(5)18-12-8-10-14-20(18)25-24(28)22(16(3)4)26-23(27)19-13-9-11-15-21(19)29-7-2/h8-17,22H,6-7H2,1-5H3,(H,25,28)(H,26,27)/t17-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.531 g/mol  logS: -6.34191  SlogP: 4.9919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109016  Sterimol/B1: 2.04668  Sterimol/B2: 4.07445  Sterimol/B3: 5.54389
  Sterimol/B4: 8.93859  Sterimol/L: 16.3864 
 
 Surface and Volume Properties
  Accessible surface: 715.135  Positive charged surface: 462.956  Negative charged surface: 252.179  Volume: 408.25
  Hydrophobic surface: 578.817  Hydrophilic surface: 136.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.