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ANALYTICONDISCOVERY-ZINC08297186

 MMsINC code: MMs00039743
Type: Neutral
Formula: C20H20N2O3
SMILES:   OC1CC2N(C1)C(=O)c1cc(ccc1NC2=O)-c1cccc(C)c1C
InChI:   InChI=1/C20H20N2O3/c1-11-4-3-5-15(12(11)2)13-6-7-17-16(8-13)20(25)22-10-14(23)9-18(22)19(24)21-17/h3-8,14,18,23H,9-10H2,1-2H3,(H,21,24)/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -5.29824  SlogP: 2.49794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536894  Sterimol/B1: 3.25364  Sterimol/B2: 3.78555  Sterimol/B3: 4.4563
  Sterimol/B4: 5.02556  Sterimol/L: 16.4655 
 
 Surface and Volume Properties
  Accessible surface: 564.234  Positive charged surface: 355.528  Negative charged surface: 206.643  Volume: 319.875
  Hydrophobic surface: 421.476  Hydrophilic surface: 142.758
 
 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.