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PUBCHEM-ZINC00197454

 MMsINC code: MMs02638446
Type: Neutral
Formula: C19H25N5
SMILES:   n1ccc(N(C)C)c(C#N)c1N(Cc1ccccc1)CCN(C)C
InChI:   InChI=1/C19H25N5/c1-22(2)12-13-24(15-16-8-6-5-7-9-16)19-17(14-20)18(23(3)4)10-11-21-19/h5-11H,12-13,15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.444 g/mol  logS: -2.30954  SlogP: 2.85388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168681  Sterimol/B1: 2.6711  Sterimol/B2: 3.93474  Sterimol/B3: 5.3
  Sterimol/B4: 9.28614  Sterimol/L: 14.6533 
 
 Surface and Volume Properties
  Accessible surface: 606.281  Positive charged surface: 470.442  Negative charged surface: 135.839  Volume: 341
  Hydrophobic surface: 544.704  Hydrophilic surface: 61.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02638447
PUBCHEM-ZINC00197454