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ENAMINE-ZINC03234681

 MMsINC code: MMs01320991
Type: Neutral
Formula: C24H27NO3
SMILES:   O(C(=O)CC1C2CC(C1)CC2)CC(=O)NC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H27NO3/c26-22(16-28-23(27)15-21-14-17-11-12-20(21)13-17)25-24(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,17,20-21,24H,11-16H2,(H,25,26)/t17-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.484 g/mol  logS: -6.80345  SlogP: 4.3572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0618688  Sterimol/B1: 2.49253  Sterimol/B2: 3.41701  Sterimol/B3: 4.4407
  Sterimol/B4: 8.56751  Sterimol/L: 18.9721 
 
 Surface and Volume Properties
  Accessible surface: 686.023  Positive charged surface: 442.056  Negative charged surface: 243.968  Volume: 383.75
  Hydrophobic surface: 617.776  Hydrophilic surface: 68.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.