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CHEMDIV-ZINC04970226

MMsINC code: MMs00975652

Type: Neutral
Formula: C25H21N3
SMILES:   n1n(c2c(cnc3c2cc(cc3)C)c1-c1cc(C)c(cc1)C)-c1ccccc1
InChI:   InChI=1/C25H21N3/c1-16-9-12-23-21(13-16)25-22(15-26-23)24(19-11-10-17(2)18(3)14-19)27-28(25)20-7-5-4-6-8-20/h4-15H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=144.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.464 g/mol  logS: -7.79095  SlogP: 6.16596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336822  Sterimol/B1: 3.07907  Sterimol/B2: 3.73635  Sterimol/B3: 5.04959
  Sterimol/B4: 7.26606  Sterimol/L: 16.9702 
 
 Surface and Volume Properties
  Accessible surface: 635.703  Positive charged surface: 365.433  Negative charged surface: 260.419  Volume: 369.25
  Hydrophobic surface: 597.725  Hydrophilic surface: 37.978
 
 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.