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CHEMBRIDGE-ZINC00755423

 MMsINC code: MMs00643690
Type: Neutral
Formula: C25H21N3
SMILES:   n1c2c(n(c(C)c2C#N)-c2ccccc2)c(c2CCCCc12)-c1ccccc1
InChI:   InChI=1/C25H21N3/c1-17-21(16-26)24-25(28(17)19-12-6-3-7-13-19)23(18-10-4-2-5-11-18)20-14-8-9-15-22(20)27-24/h2-7,10-13H,8-9,14-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.464 g/mol  logS: -6.28282  SlogP: 5.75134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106188  Sterimol/B1: 3.23276  Sterimol/B2: 3.73442  Sterimol/B3: 4.25916
  Sterimol/B4: 9.7618  Sterimol/L: 14.2719 
 
 Surface and Volume Properties
  Accessible surface: 582.914  Positive charged surface: 384.539  Negative charged surface: 196.962  Volume: 367.875
  Hydrophobic surface: 487.928  Hydrophilic surface: 94.986
 
 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.