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ENAMINE-ZINC06383000

 MMsINC code: MMs01662695
Type: Neutral
Formula: C24H20N4O2
SMILES:   O=C(N1Cc2c(CC1C(=O)Nc1[nH]c3c(n1)cccc3)cccc2)c1ccccc1
InChI:   InChI=1/C24H20N4O2/c29-22(27-24-25-19-12-6-7-13-20(19)26-24)21-14-17-10-4-5-11-18(17)15-28(21)23(30)16-8-2-1-3-9-16/h1-13,21H,14-15H2,(H2,25,26,27,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.45 g/mol  logS: -6.39466  SlogP: 4.03507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947339  Sterimol/B1: 2.3964  Sterimol/B2: 3.70345  Sterimol/B3: 4.36647
  Sterimol/B4: 10.7817  Sterimol/L: 17.4677 
 
 Surface and Volume Properties
  Accessible surface: 656.326  Positive charged surface: 371.022  Negative charged surface: 285.304  Volume: 373.75
  Hydrophobic surface: 564.915  Hydrophilic surface: 91.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.