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KEYORGANICS-ZINC04025507

 MMsINC code: MMs02117569
Type: Tautomer
Formula: C21H22N4
SMILES:   n1ccn(c1)-c1ccc(cc1)C(Nc1cc(C)c(cc1)C(C)C)C#N
InChI:   InChI=1/C21H22N4/c1-15(2)20-9-6-18(12-16(20)3)24-21(13-22)17-4-7-19(8-5-17)25-11-10-23-14-25/h4-12,14-15,21,24H,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.435 g/mol  logS: -5.62698  SlogP: 5.0764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483986  Sterimol/B1: 2.27557  Sterimol/B2: 3.71948  Sterimol/B3: 5.63248
  Sterimol/B4: 6.62113  Sterimol/L: 19.2811 
 
 Surface and Volume Properties
  Accessible surface: 623.058  Positive charged surface: 368.435  Negative charged surface: 254.624  Volume: 344.25
  Hydrophobic surface: 470.801  Hydrophilic surface: 152.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02117568
KEYORGANICS-ZINC04025507