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PUBCHEM-ZINC02157146

 MMsINC code: MMs02877587
Type: Neutral
Formula: C26H29N3O2
SMILES:   o1c2CCCCc2c2c1ccc(O)c2\C=N\c1nc2c(n1CCCCCC)cccc2
InChI:   InChI=1/C26H29N3O2/c1-2-3-4-9-16-29-21-12-7-6-11-20(21)28-26(29)27-17-19-22(30)14-15-24-25(19)18-10-5-8-13-23(18)31-24/h6-7,11-12,14-15,17,30H,2-5,8-10,13,16H2,1H3/b27-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -8.4719  SlogP: 6.96414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046992  Sterimol/B1: 2.16187  Sterimol/B2: 3.43736  Sterimol/B3: 4.86302
  Sterimol/B4: 11.2112  Sterimol/L: 18.5145 
 
 Surface and Volume Properties
  Accessible surface: 732.305  Positive charged surface: 515.112  Negative charged surface: 210.993  Volume: 420.875
  Hydrophobic surface: 635.134  Hydrophilic surface: 97.171
 
 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.