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NCID-ZINC01558990

 MMsINC code: MMs02221860
Type: Neutral
Formula: C18H23N5O
SMILES:   o1nc(c2c1ncnc2NCCCN(CC)CC)-c1ccccc1
InChI:   InChI=1/C18H23N5O/c1-3-23(4-2)12-8-11-19-17-15-16(14-9-6-5-7-10-14)22-24-18(15)21-13-20-17/h5-7,9-10,13H,3-4,8,11-12H2,1-2H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=64.2763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.416 g/mol  logS: -4.80225  SlogP: 3.4286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852231  Sterimol/B1: 2.44466  Sterimol/B2: 4.26894  Sterimol/B3: 5.09539
  Sterimol/B4: 8.37924  Sterimol/L: 14.8594 
 
 Surface and Volume Properties
  Accessible surface: 601.326  Positive charged surface: 415.91  Negative charged surface: 180.568  Volume: 327.125
  Hydrophobic surface: 433.901  Hydrophilic surface: 167.425
 
 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


MMs02221861
NCID-ZINC01558990