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COMGENEX-ZINC06710248

 MMsINC code: MMs01190861
Type: Neutral
Formula: C23H27N3O4
SMILES:   O1CC(N(C(=O)c2ccccc2OC)C12CCCCC2)C(=O)NCc1ccncc1
InChI:   InChI=1/C23H27N3O4/c1-29-20-8-4-3-7-18(20)22(28)26-19(16-30-23(26)11-5-2-6-12-23)21(27)25-15-17-9-13-24-14-10-17/h3-4,7-10,13-14,19H,2,5-6,11-12,15-16H2,1H3,(H,25,27)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=272.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -3.97631  SlogP: 3.1744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102158  Sterimol/B1: 2.16718  Sterimol/B2: 2.48472  Sterimol/B3: 4.83817
  Sterimol/B4: 9.59717  Sterimol/L: 16.0738 
 
 Surface and Volume Properties
  Accessible surface: 632.889  Positive charged surface: 480.68  Negative charged surface: 152.208  Volume: 384.625
  Hydrophobic surface: 574.939  Hydrophilic surface: 57.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.