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NCID-ZINC05463428

 MMsINC code: MMs02464478
Type: Neutral
Formula: C30H26N4
SMILES:   n1(c2c(cc(cc2)\C=N/N=C\c2cc3c4c(n(c3cc2)CC)cccc4)c2c1cccc2)C
C
InChI:   InChI=1/C30H26N4/c1-3-33-27-11-7-5-9-23(27)25-17-21(13-15-29(25)33)19-31-32-20-22-14-16-30-26(18-22)24-10-6-8-12-28(24)34(30)4-2/h5-20H,3-4H2,1-2H3/b31-19-,32-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.566 g/mol  logS: -8.2085  SlogP: 7.928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135561  Sterimol/B1: 2.18056  Sterimol/B2: 3.94694  Sterimol/B3: 3.98662
  Sterimol/B4: 7.98275  Sterimol/L: 20.195 
 
 Surface and Volume Properties
  Accessible surface: 742.067  Positive charged surface: 436.603  Negative charged surface: 283.568  Volume: 452
  Hydrophobic surface: 651.404  Hydrophilic surface: 90.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.