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OTAVA-ZINC04539734

 MMsINC code: MMs02584736
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8333 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: 0.0383121  Sterimol/B1: 2.81057  Sterimol/B2: 3.19122  Sterimol/B3: 4.1761
  Sterimol/B4: 9.15416  Sterimol/L: 19.123 
 
 Surface and Volume Properties
  Accessible surface: 658.106  Positive charged surface: 440.271  Negative charged surface: 217.835  Volume: 350.125
  Hydrophobic surface: 516.532  Hydrophilic surface: 141.574
 
 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.