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CHEMDIV-ZINC06913231

 MMsINC code: MMs01060053
Type: Neutral
Formula: C27H35N3O
SMILES:   O=C(NCCCN1CCCCCC1)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1
InChI:   InChI=1/C27H35N3O/c1-21-22(2)30(20-23-11-6-5-7-12-23)26-14-13-24(19-25(21)26)27(31)28-15-10-18-29-16-8-3-4-9-17-29/h5-7,11-14,19H,3-4,8-10,15-18,20H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.597 g/mol  logS: -5.01226  SlogP: 5.56874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291338  Sterimol/B1: 2.23945  Sterimol/B2: 3.13446  Sterimol/B3: 4.33835
  Sterimol/B4: 9.63706  Sterimol/L: 20.7837 
 
 Surface and Volume Properties
  Accessible surface: 755.92  Positive charged surface: 519.755  Negative charged surface: 230.359  Volume: 444.625
  Hydrophobic surface: 697.299  Hydrophilic surface: 58.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01060054
CHEMDIV-ZINC06913231