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IBS-ZINC02227648

 MMsINC code: MMs01809140
Type: Neutral
Formula: C21H22N4O2
SMILES:   o1cccc1CNc1ncnc2c1oc1nc(c3CCCCc3c12)CCC
InChI:   InChI=1/C21H22N4O2/c1-2-6-16-14-8-3-4-9-15(14)17-18-19(27-21(17)25-16)20(24-12-23-18)22-11-13-7-5-10-26-13/h5,7,10,12H,2-4,6,8-9,11H2,1H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -7.27527  SlogP: 5.07371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031894  Sterimol/B1: 2.2674  Sterimol/B2: 2.96708  Sterimol/B3: 3.6902
  Sterimol/B4: 9.7201  Sterimol/L: 17.061 
 
 Surface and Volume Properties
  Accessible surface: 639.248  Positive charged surface: 444.215  Negative charged surface: 190.136  Volume: 348.375
  Hydrophobic surface: 482.655  Hydrophilic surface: 156.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.