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ENAMINE-ZINC03515235

 MMsINC code: MMs01485693
Type: Neutral
Formula: C21H24N2O5
SMILES:   o1cccc1C(=O)Nc1cc(ccc1C)C(OC(C(=O)NC1CCCC1)C)=O
InChI:   InChI=1/C21H24N2O5/c1-13-9-10-15(12-17(13)23-20(25)18-8-5-11-27-18)21(26)28-14(2)19(24)22-16-6-3-4-7-16/h5,8-12,14,16H,3-4,6-7H2,1-2H3,(H,22,24)(H,23,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.432 g/mol  logS: -5.10434  SlogP: 3.44442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292656  Sterimol/B1: 2.38334  Sterimol/B2: 3.96759  Sterimol/B3: 3.98513
  Sterimol/B4: 8.52064  Sterimol/L: 21.2645 
 
 Surface and Volume Properties
  Accessible surface: 692.55  Positive charged surface: 421.838  Negative charged surface: 270.712  Volume: 368.875
  Hydrophobic surface: 562.424  Hydrophilic surface: 130.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.