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CHEMBRIDGE-ZINC00615638

 MMsINC code: MMs00634467
Type: Tautomer
Formula: C22H21N3
SMILES:   n1c2c(n(Cc3ccccc3)c1-c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C22H21N3/c1-24(2)19-14-12-18(13-15-19)22-23-20-10-6-7-11-21(20)25(22)16-17-8-4-3-5-9-17/h3-15H,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.431 g/mol  logS: -6.07956  SlogP: 5.084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110391  Sterimol/B1: 2.38222  Sterimol/B2: 4.40121  Sterimol/B3: 4.74699
  Sterimol/B4: 7.26616  Sterimol/L: 15.7634 
 
 Surface and Volume Properties
  Accessible surface: 587.686  Positive charged surface: 381.909  Negative charged surface: 205.777  Volume: 339.375
  Hydrophobic surface: 557.068  Hydrophilic surface: 30.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
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Parent related molecule:


MMs00634466
CHEMBRIDGE-ZINC00615638