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COMGENEX-ZINC04735589

 MMsINC code: MMs01156665
Type: Neutral
Formula: C23H25N3O
SMILES:   O=C(NC1CCCCC1)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C23H25N3O/c1-17-9-8-14-20(15-17)26-22(23(27)24-19-12-6-3-7-13-19)16-21(25-26)18-10-4-2-5-11-18/h2,4-5,8-11,14-16,19H,3,6-7,12-13H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.473 g/mol  logS: -6.17808  SlogP: 4.91022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667273  Sterimol/B1: 2.41716  Sterimol/B2: 2.76193  Sterimol/B3: 4.74507
  Sterimol/B4: 12.3411  Sterimol/L: 16.8645 
 
 Surface and Volume Properties
  Accessible surface: 664.179  Positive charged surface: 419.941  Negative charged surface: 244.239  Volume: 368.25
  Hydrophobic surface: 624.71  Hydrophilic surface: 39.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.