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IFLAB-ZINC02714680

 MMsINC code: MMs02000286
Type: Neutral
Formula: C22H22N4O2
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3NCCCO)-c2ccccc2)cc1
InChI:   InChI=1/C22H22N4O2/c1-28-18-10-8-17(9-11-18)26-14-19(16-6-3-2-4-7-16)20-21(23-12-5-13-27)24-15-25-22(20)26/h2-4,6-11,14-15,27H,5,12-13H2,1H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -6.11628  SlogP: 3.8904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357996  Sterimol/B1: 2.81762  Sterimol/B2: 3.91776  Sterimol/B3: 4.67736
  Sterimol/B4: 7.09011  Sterimol/L: 20.1485 
 
 Surface and Volume Properties
  Accessible surface: 657.565  Positive charged surface: 461.96  Negative charged surface: 191.072  Volume: 367
  Hydrophobic surface: 523.055  Hydrophilic surface: 134.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.