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NANOSIN-ZINC02030199

 MMsINC code: MMs02201984
Type: Neutral
Formula: C26H22N4O2
SMILES:   O=C(NCC=C)c1cc(nc2c1cccc2)-c1nc2c(cccc2)c(c1)C(=O)NCC=C
InChI:   InChI=1/C26H22N4O2/c1-3-13-27-25(31)19-15-23(29-21-11-7-5-9-17(19)21)24-16-20(26(32)28-14-4-2)18-10-6-8-12-22(18)30-24/h3-12,15-16H,1-2,13-14H2,(H,27,31)(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.488 g/mol  logS: -6.21066  SlogP: 4.2816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128837  Sterimol/B1: 2.33578  Sterimol/B2: 3.32153  Sterimol/B3: 5.09306
  Sterimol/B4: 10.3068  Sterimol/L: 18.4205 
 
 Surface and Volume Properties
  Accessible surface: 735.706  Positive charged surface: 416.84  Negative charged surface: 309.416  Volume: 409.75
  Hydrophobic surface: 511.246  Hydrophilic surface: 224.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.