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ANALYTICONDISCOVERY-ZINC04236031

 MMsINC code: MMs00031786
Type: Neutral
Formula: C26H23N3O4
SMILES:   O(C)c1ccc(cc1)C(=O)N1CC2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccccc1
InChI:   InChI=1/C26H23N3O4/c1-33-20-10-7-18(8-11-20)25(31)28-13-14-29-23(16-28)24(30)27-22-12-9-19(15-21(22)26(29)32)17-5-3-2-4-6-17/h2-12,15,23H,13-14,16H2,1H3,(H,27,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.487 g/mol  logS: -6.23603  SlogP: 3.2811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628966  Sterimol/B1: 2.31825  Sterimol/B2: 2.63771  Sterimol/B3: 5.37805
  Sterimol/B4: 9.15086  Sterimol/L: 19.4615 
 
 Surface and Volume Properties
  Accessible surface: 691.658  Positive charged surface: 422.504  Negative charged surface: 258.992  Volume: 408.625
  Hydrophobic surface: 564.073  Hydrophilic surface: 127.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.