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CHEMDIV-ZINC06917581

 MMsINC code: MMs01061894
Type: Neutral
Formula: C19H23N5O
SMILES:   O=C(NCCCc1ccccc1)CCC=1C(=Nn2c(nnc2)C=1C)C
InChI:   InChI=1/C19H23N5O/c1-14-17(15(2)23-24-13-21-22-19(14)24)10-11-18(25)20-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=69.4377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.427 g/mol  logS: -2.87692  SlogP: 2.81837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532132  Sterimol/B1: 2.27539  Sterimol/B2: 3.43446  Sterimol/B3: 4.48767
  Sterimol/B4: 7.28644  Sterimol/L: 19.9255 
 
 Surface and Volume Properties
  Accessible surface: 632.302  Positive charged surface: 399.115  Negative charged surface: 233.186  Volume: 338.125
  Hydrophobic surface: 514.787  Hydrophilic surface: 117.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.