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OTAVA-ZINC04539736

 MMsINC code: MMs02584737
Type: Neutral
Formula: C20H24N2O4
SMILES:   O(C)c1ccc(cc1)CCNC(CC(=O)Nc1cc(ccc1)C)C(O)=O
InChI:   InChI=1/C20H24N2O4/c1-14-4-3-5-16(12-14)22-19(23)13-18(20(24)25)21-11-10-15-6-8-17(26-2)9-7-15/h3-9,12,18,21H,10-11,13H2,1-2H3,(H,22,23)(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -3.58534  SlogP: 2.61769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044036  Sterimol/B1: 2.53941  Sterimol/B2: 2.86411  Sterimol/B3: 4.87944
  Sterimol/B4: 8.95221  Sterimol/L: 20.0941 
 
 Surface and Volume Properties
  Accessible surface: 665.224  Positive charged surface: 441.381  Negative charged surface: 223.843  Volume: 350.75
  Hydrophobic surface: 527.594  Hydrophilic surface: 137.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.