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PUBCHEM-ZINC05974178

 MMsINC code: MMs03469833
Type: Neutral
Formula: C24H20N6O
SMILES:   Oc1ccc(cc1)-c1[nH]c2cc(ccc2n1)-c1[nH]c2cc(ccc2n1)C=1NCCCN=1
InChI:   InChI=1/C24H20N6O/c31-17-6-2-14(3-7-17)23-27-18-9-5-16(13-21(18)29-23)24-28-19-8-4-15(12-20(19)30-24)22-25-10-1-11-26-22/h2-9,12-13,31H,1,10-11H2,(H,25,26)(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.465 g/mol  logS: -7.82516  SlogP: 4.2187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00315663  Sterimol/B1: 2.92387  Sterimol/B2: 2.92587  Sterimol/B3: 3.86742
  Sterimol/B4: 5.63865  Sterimol/L: 24.3696 
 
 Surface and Volume Properties
  Accessible surface: 696.131  Positive charged surface: 452.139  Negative charged surface: 243.992  Volume: 385.5
  Hydrophobic surface: 535.551  Hydrophilic surface: 160.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.