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PUBCHEM-ZINC00007761

 MMsINC code: MMs02626332
Type: Neutral
Formula: C20H19N5
SMILES:   n1c(Nc2c(cc(cc2C)C)C)ccnc1Nc1ccc(cc1)C#N
InChI:   InChI=1/C20H19N5/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17/h4-11H,1-3H3,(H2,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.407 g/mol  logS: -5.58717  SlogP: 4.76074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516338  Sterimol/B1: 2.45584  Sterimol/B2: 2.89416  Sterimol/B3: 4.74336
  Sterimol/B4: 5.82443  Sterimol/L: 19.6944 
 
 Surface and Volume Properties
  Accessible surface: 608.886  Positive charged surface: 378.259  Negative charged surface: 230.627  Volume: 332.75
  Hydrophobic surface: 463.198  Hydrophilic surface: 145.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.