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COMGENEX-ZINC06690627

 MMsINC code: MMs01186081
Type: Neutral
Formula: C23H21N3O4
SMILES:   o1cccc1C(=O)NC(Cc1ccccc1)c1nc2cc(ccc2n1CC)C(O)=O
InChI:   InChI=1/C23H21N3O4/c1-2-26-19-11-10-16(23(28)29)14-17(19)24-21(26)18(13-15-7-4-3-5-8-15)25-22(27)20-9-6-12-30-20/h3-12,14,18H,2,13H2,1H3,(H,25,27)(H,28,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -5.32199  SlogP: 4.42307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132085  Sterimol/B1: 2.11973  Sterimol/B2: 3.64418  Sterimol/B3: 6.65445
  Sterimol/B4: 8.60478  Sterimol/L: 17.4569 
 
 Surface and Volume Properties
  Accessible surface: 664.764  Positive charged surface: 377.705  Negative charged surface: 287.06  Volume: 381.625
  Hydrophobic surface: 496.079  Hydrophilic surface: 168.685
 
 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


MMs01186082
COMGENEX-ZINC06690627