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PUBCHEM-ZINC03182972

 MMsINC code: MMs03005827
Type: Neutral
Formula: C32H24N4O
SMILES:   O=C/1Nc2c(cccc2)\C\1=C\c1cn(nc1-c1cc2c3c(n(c2cc1)CC)cccc3)-c
1ccccc1
InChI:   InChI=1/C32H24N4O/c1-2-35-29-15-9-7-13-25(29)26-18-21(16-17-30(26)35)31-22(20-36(34-31)23-10-4-3-5-11-23)19-27-24-12-6-8-14-28(24)33-32(27)37/h3-20H,2H2,1H3,(H,33,37)/b27-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.571 g/mol  logS: -8.89957  SlogP: 7.4262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510402  Sterimol/B1: 2.06568  Sterimol/B2: 5.6383  Sterimol/B3: 5.74036
  Sterimol/B4: 10.8118  Sterimol/L: 17.5921 
 
 Surface and Volume Properties
  Accessible surface: 782.24  Positive charged surface: 427.055  Negative charged surface: 344.499  Volume: 471.125
  Hydrophobic surface: 678.585  Hydrophilic surface: 103.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.