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CHEMBRIDGE-ZINC02157140

 MMsINC code: MMs00703214
Type: Neutral
Formula: C25H27N3O2
SMILES:   o1c2CCCCc2c2c1ccc(O)c2\C=N\c1nc2c(n1CCCCC)cccc2
InChI:   InChI=1/C25H27N3O2/c1-2-3-8-15-28-20-11-6-5-10-19(20)27-25(28)26-16-18-21(29)13-14-23-24(18)17-9-4-7-12-22(17)30-23/h5-6,10-11,13-14,16,29H,2-4,7-9,12,15H2,1H3/b26-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -7.95668  SlogP: 6.57404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388195  Sterimol/B1: 2.62859  Sterimol/B2: 3.03495  Sterimol/B3: 3.9622
  Sterimol/B4: 11.0792  Sterimol/L: 17.4606 
 
 Surface and Volume Properties
  Accessible surface: 698.295  Positive charged surface: 488.124  Negative charged surface: 204.988  Volume: 403.625
  Hydrophobic surface: 602.138  Hydrophilic surface: 96.157
 
 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.