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CHEMDIV-ZINC06858289

 MMsINC code: MMs01047748
Type: Neutral
Formula: C26H32N2O
SMILES:   O=C(NC1CCCCCC1)CCc1c2c(n(c1)Cc1ccccc1C)cccc2
InChI:   InChI=1/C26H32N2O/c1-20-10-6-7-11-21(20)18-28-19-22(24-14-8-9-15-25(24)28)16-17-26(29)27-23-12-4-2-3-5-13-23/h6-11,14-15,19,23H,2-5,12-13,16-18H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.555 g/mol  logS: -5.88649  SlogP: 6.03599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493989  Sterimol/B1: 2.51198  Sterimol/B2: 3.55979  Sterimol/B3: 4.11509
  Sterimol/B4: 9.42635  Sterimol/L: 20.1194 
 
 Surface and Volume Properties
  Accessible surface: 703.398  Positive charged surface: 466.231  Negative charged surface: 232.859  Volume: 412.125
  Hydrophobic surface: 648.591  Hydrophilic surface: 54.807
 
 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.