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KEYORGANICS-ZINC04025507

 MMsINC code: MMs02117568
Type: Neutral
Formula: C21H23N4+
SMILES:   [nH+]1ccn(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/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.443 g/mol  logS: -5.60259  SlogP: 4.4955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584301  Sterimol/B1: 2.28177  Sterimol/B2: 3.65033  Sterimol/B3: 5.65258
  Sterimol/B4: 6.68955  Sterimol/L: 19.8929 
 
 Surface and Volume Properties
  Accessible surface: 634.865  Positive charged surface: 432.914  Negative charged surface: 201.951  Volume: 352.25
  Hydrophobic surface: 414.9  Hydrophilic surface: 219.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02117569
KEYORGANICS-ZINC04025507