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ENAMINE-ZINC03537232

 MMsINC code: MMs01496761
Type: Neutral
Formula: C21H20N4O4
SMILES:   O(C)c1ccc(NC(=O)CN2C(=O)C(NC2=O)Cc2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C21H20N4O4/c1-29-15-8-6-14(7-9-15)23-19(26)12-25-20(27)18(24-21(25)28)10-13-11-22-17-5-3-2-4-16(13)17/h2-9,11,18,22H,10,12H2,1H3,(H,23,26)(H,24,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.415 g/mol  logS: -4.20057  SlogP: 2.27807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632668  Sterimol/B1: 2.88926  Sterimol/B2: 3.11002  Sterimol/B3: 5.52692
  Sterimol/B4: 7.00975  Sterimol/L: 19.314 
 
 Surface and Volume Properties
  Accessible surface: 659.303  Positive charged surface: 413.379  Negative charged surface: 242.773  Volume: 361
  Hydrophobic surface: 470.419  Hydrophilic surface: 188.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.