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NCID-ZINC04759020

 MMsINC code: MMs02401108
Type: Neutral
Formula: C26H33N3O
SMILES:   O=C(N\N=C\C=C(\C=C\C=C(/C=C\C=1C(CCCC=1C)(C)C)\C)/C)c1cccnc1
InChI:   InChI=1/C26H33N3O/c1-20(13-14-24-22(3)11-7-16-26(24,4)5)9-6-10-21(2)15-18-28-29-25(30)23-12-8-17-27-19-23/h6,8-10,12-15,17-19H,7,11,16H2,1-5H3,(H,29,30)/b10-6+,14-13-,20-9+,21-15-,28-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.57 g/mol  logS: -8.52316  SlogP: 6.3288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782111  Sterimol/B1: 3.46311  Sterimol/B2: 5.01147  Sterimol/B3: 5.89274
  Sterimol/B4: 6.74392  Sterimol/L: 18.3538 
 
 Surface and Volume Properties
  Accessible surface: 715.155  Positive charged surface: 470.19  Negative charged surface: 244.965  Volume: 426.75
  Hydrophobic surface: 593.424  Hydrophilic surface: 121.731
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.