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PUBCHEM-ZINC06417616

 MMsINC code: MMs03718746
Type: Neutral
Formula: C26H33N3O
SMILES:   O=C(N)c1c(-c2ccc(N(C)C)cc2)c(n(Cc2ccccc2)c1C)CCCCC
InChI:   InChI=1/C26H33N3O/c1-5-6-8-13-23-25(21-14-16-22(17-15-21)28(3)4)24(26(27)30)19(2)29(23)18-20-11-9-7-10-12-20/h7,9-12,14-17H,5-6,8,13,18H2,1-4H3,(H2,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.57 g/mol  logS: -6.47013  SlogP: 5.67579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197209  Sterimol/B1: 2.18477  Sterimol/B2: 3.81508  Sterimol/B3: 5.87228
  Sterimol/B4: 12.6574  Sterimol/L: 16.9049 
 
 Surface and Volume Properties
  Accessible surface: 730.235  Positive charged surface: 521.653  Negative charged surface: 208.582  Volume: 433.125
  Hydrophobic surface: 602.808  Hydrophilic surface: 127.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.