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COMGENEX-ZINC06711363

 MMsINC code: MMs01191371
Type: Neutral
Formula: C23H27N3O4
SMILES:   O1CC(N(C(=O)c2cc(OC)ccc2)C12CCCCC2)C(=O)NCc1ncccc1
InChI:   InChI=1/C23H27N3O4/c1-29-19-10-7-8-17(14-19)22(28)26-20(16-30-23(26)11-4-2-5-12-23)21(27)25-15-18-9-3-6-13-24-18/h3,6-10,13-14,20H,2,4-5,11-12,15-16H2,1H3,(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=278.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -4.12923  SlogP: 3.1744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811931  Sterimol/B1: 2.4796  Sterimol/B2: 3.19172  Sterimol/B3: 4.23997
  Sterimol/B4: 10.7488  Sterimol/L: 16.4959 
 
 Surface and Volume Properties
  Accessible surface: 632.24  Positive charged surface: 460.863  Negative charged surface: 171.377  Volume: 384.25
  Hydrophobic surface: 566.549  Hydrophilic surface: 65.691
 
 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.