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PUBCHEM-ZINC02734328

 MMsINC code: MMs02913098
Type: Neutral
Formula: C24H28N2O
SMILES:   O=C(NCC(CCCC)CC)c1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C24H28N2O/c1-3-5-11-18(4-2)17-25-24(27)21-16-23(19-12-7-6-8-13-19)26-22-15-10-9-14-20(21)22/h6-10,12-16,18H,3-5,11,17H2,1-2H3,(H,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.501 g/mol  logS: -7.30636  SlogP: 5.848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677853  Sterimol/B1: 2.3242  Sterimol/B2: 6.19868  Sterimol/B3: 6.21689
  Sterimol/B4: 7.57633  Sterimol/L: 17.8004 
 
 Surface and Volume Properties
  Accessible surface: 682.695  Positive charged surface: 426.358  Negative charged surface: 245.536  Volume: 383
  Hydrophobic surface: 591.063  Hydrophilic surface: 91.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.