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PUBCHEM-ZINC03033247

 MMsINC code: MMs02983478
Type: Neutral
Formula: C26H23N3O
SMILES:   O=C(NC1CCCC1)c1cc2nc(c(nc2cc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C26H23N3O/c30-26(27-21-13-7-8-14-21)20-15-16-22-23(17-20)29-25(19-11-5-2-6-12-19)24(28-22)18-9-3-1-4-10-18/h1-6,9-12,15-17,21H,7-8,13-14H2,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.49 g/mol  logS: -6.57649  SlogP: 5.6362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243882  Sterimol/B1: 3.03137  Sterimol/B2: 3.15346  Sterimol/B3: 3.982
  Sterimol/B4: 8.64604  Sterimol/L: 19.2844 
 
 Surface and Volume Properties
  Accessible surface: 679.717  Positive charged surface: 413.124  Negative charged surface: 261.336  Volume: 391.375
  Hydrophobic surface: 609.74  Hydrophilic surface: 69.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.