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COMGENEX-ZINC06690354

 MMsINC code: MMs01185687
Type: Neutral
Formula: C24H21N3O4
SMILES:   o1cccc1C(=O)NC(Cc1ccccc1)c1nc2cc(ccc2n1C1CC1)C(O)=O
InChI:   InChI=1/C24H21N3O4/c28-23(21-7-4-12-31-21)26-19(13-15-5-2-1-3-6-15)22-25-18-14-16(24(29)30)8-11-20(18)27(22)17-9-10-17/h1-8,11-12,14,17,19H,9-10,13H2,(H,26,28)(H,29,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -5.54716  SlogP: 4.56717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141775  Sterimol/B1: 2.50764  Sterimol/B2: 3.44809  Sterimol/B3: 5.82224
  Sterimol/B4: 8.68093  Sterimol/L: 17.4085 
 
 Surface and Volume Properties
  Accessible surface: 668.269  Positive charged surface: 382.897  Negative charged surface: 285.372  Volume: 394
  Hydrophobic surface: 498.31  Hydrophilic surface: 169.959
 
 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: 0
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Ions/Tautomers related molecules


MMs01185688
COMGENEX-ZINC06690354