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KEYORGANICS-ZINC03016351

 MMsINC code: MMs02111294
Type: Ionized
Formula: C20H21N4O2+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)c1nc2c(nc1)cccc2
InChI:   InChI=1/C20H20N4O2/c1-2-4-17-16(3-1)21-12-20(22-17)24-9-7-23(8-10-24)13-15-5-6-18-19(11-15)26-14-25-18/h1-6,11-12H,7-10,13-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.414 g/mol  logS: -2.66809  SlogP: 1.53  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528521  Sterimol/B1: 3.5837  Sterimol/B2: 3.6428  Sterimol/B3: 4.06677
  Sterimol/B4: 5.01136  Sterimol/L: 19.5459 
 
 Surface and Volume Properties
  Accessible surface: 611.289  Positive charged surface: 445.431  Negative charged surface: 165.858  Volume: 337.375
  Hydrophobic surface: 488.942  Hydrophilic surface: 122.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02111293
KEYORGANICS-ZINC03016351