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PUBCHEM-ZINC01073525

 MMsINC code: MMs02764366
Type: Neutral
Formula: C26H23N3O
SMILES:   O=C(NC1CCCc2c1cccc2)c1cc(nc2c1cc(cc2)C)-c1ncccc1
InChI:   InChI=1/C26H23N3O/c1-17-12-13-23-20(15-17)21(16-25(28-23)24-10-4-5-14-27-24)26(30)29-22-11-6-8-18-7-2-3-9-19(18)22/h2-5,7,9-10,12-16,22H,6,8,11H2,1H3,(H,29,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.49 g/mol  logS: -6.36807  SlogP: 5.50809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104737  Sterimol/B1: 2.14644  Sterimol/B2: 3.49891  Sterimol/B3: 5.49977
  Sterimol/B4: 12.4888  Sterimol/L: 15.891 
 
 Surface and Volume Properties
  Accessible surface: 679.254  Positive charged surface: 423.005  Negative charged surface: 250.938  Volume: 391.25
  Hydrophobic surface: 626.135  Hydrophilic surface: 53.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.