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ASINEX-ZINC00824048

 MMsINC code: MMs00182119
Type: Neutral
Formula: C24H22N4O
SMILES:   O(C)c1ccccc1CC(Cc1[nH]c2c(n1)cccc2)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C24H22N4O/c1-29-22-13-7-2-8-16(22)14-17(24-27-20-11-5-6-12-21(20)28-24)15-23-25-18-9-3-4-10-19(18)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.467 g/mol  logS: -5.50663  SlogP: 5.01674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13449  Sterimol/B1: 3.04264  Sterimol/B2: 4.75925  Sterimol/B3: 5.67286
  Sterimol/B4: 6.76162  Sterimol/L: 15.7481 
 
 Surface and Volume Properties
  Accessible surface: 623.984  Positive charged surface: 406.725  Negative charged surface: 217.259  Volume: 376.75
  Hydrophobic surface: 570.927  Hydrophilic surface: 53.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.