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CHEMBLOCK-ZINC02072974

 MMsINC code: MMs00529442
Type: Neutral
Formula: C26H21N3O
SMILES:   O=C1NC=Nc2n(Cc3ccc(cc3)C)c(c(c12)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C26H21N3O/c1-18-12-14-19(15-13-18)16-29-24(21-10-6-3-7-11-21)22(20-8-4-2-5-9-20)23-25(29)27-17-28-26(23)30/h2-15,17H,16H2,1H3,(H,27,28,30)

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Potential Energy
Epot(MMFF94)=83.0403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.474 g/mol  logS: -7.7996  SlogP: 5.84842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219164  Sterimol/B1: 2.79266  Sterimol/B2: 6.22245  Sterimol/B3: 6.44615
  Sterimol/B4: 7.35468  Sterimol/L: 15.8413 
 
 Surface and Volume Properties
  Accessible surface: 643.924  Positive charged surface: 402.595  Negative charged surface: 241.328  Volume: 392.375
  Hydrophobic surface: 534.037  Hydrophilic surface: 109.887
 
 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.