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CHEMDIV-ZINC06901324

 MMsINC code: MMs01059228
Type: Neutral
Formula: C27H32N2O2
SMILES:   OC(=O)c1n(c2c(ccc(c2)C)c1CNC1CCCCCC1)Cc1ccc(cc1)C=C
InChI:   InChI=1/C27H32N2O2/c1-3-20-11-13-21(14-12-20)18-29-25-16-19(2)10-15-23(25)24(26(29)27(30)31)17-28-22-8-6-4-5-7-9-22/h3,10-16,22,28H,1,4-9,17-18H2,2H3,(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -6.75648  SlogP: 6.68442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841618  Sterimol/B1: 2.37599  Sterimol/B2: 3.84868  Sterimol/B3: 4.62044
  Sterimol/B4: 10.2395  Sterimol/L: 19.3484 
 
 Surface and Volume Properties
  Accessible surface: 714.552  Positive charged surface: 456.489  Negative charged surface: 254.138  Volume: 433.5
  Hydrophobic surface: 582.395  Hydrophilic surface: 132.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.