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CHEMBRIDGE-ZINC04855929

 MMsINC code: MMs00803520
Type: Neutral
Formula: C21H24N4O
SMILES:   O1CCN(CC1)Cc1nn(c(N)c1-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C21H24N4O/c1-16-7-9-18(10-8-16)25-21(22)20(17-5-3-2-4-6-17)19(23-25)15-24-11-13-26-14-12-24/h2-10H,11-15,22H2,1H3

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Potential Energy
Epot(MMFF94)=136.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -4.78708  SlogP: 3.52852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105073  Sterimol/B1: 3.57699  Sterimol/B2: 3.94498  Sterimol/B3: 5.22397
  Sterimol/B4: 6.49515  Sterimol/L: 15.9579 
 
 Surface and Volume Properties
  Accessible surface: 631.291  Positive charged surface: 434.018  Negative charged surface: 197.274  Volume: 353.75
  Hydrophobic surface: 569.853  Hydrophilic surface: 61.438
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00803521
CHEMBRIDGE-ZINC04855929