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CHEMSTAR-ZINC04046294

 MMsINC code: MMs01089654
Type: Neutral
Formula: C27H22N4O
SMILES:   O=C(N\N=C\c1c2c([nH]c1)c1c(cc2)cccc1)c1ccc(NCc2ccccc2)cc1
InChI:   InChI=1/C27H22N4O/c32-27(21-10-13-23(14-11-21)28-16-19-6-2-1-3-7-19)31-30-18-22-17-29-26-24-9-5-4-8-20(24)12-15-25(22)26/h1-15,17-18,28-29H,16H2,(H,31,32)/b30-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.5 g/mol  logS: -7.27029  SlogP: 5.9635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105066  Sterimol/B1: 3.61729  Sterimol/B2: 3.6175  Sterimol/B3: 4.5021
  Sterimol/B4: 5.51501  Sterimol/L: 25.4309 
 
 Surface and Volume Properties
  Accessible surface: 743.783  Positive charged surface: 402.027  Negative charged surface: 325.573  Volume: 415.875
  Hydrophobic surface: 613.598  Hydrophilic surface: 130.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.