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ASINEX-ZINC04386456

 MMsINC code: MMs00331112
Type: Neutral
Formula: C18H24N4O2
SMILES:   O=C1NC(=NC(C)=C1Cc1ccccc1)N1CCN(CC1)CCO
InChI:   InChI=1/C18H24N4O2/c1-14-16(13-15-5-3-2-4-6-15)17(24)20-18(19-14)22-9-7-21(8-10-22)11-12-23/h2-6,23H,7-13H2,1H3,(H,19,20,24)

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Potential Energy
Epot(MMFF94)=65.0435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -2.39114  SlogP: 0.59877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102641  Sterimol/B1: 2.3738  Sterimol/B2: 4.13971  Sterimol/B3: 4.35051
  Sterimol/B4: 7.61715  Sterimol/L: 16.6954 
 
 Surface and Volume Properties
  Accessible surface: 587.114  Positive charged surface: 435.533  Negative charged surface: 151.581  Volume: 323.75
  Hydrophobic surface: 459.733  Hydrophilic surface: 127.381
 
 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


MMs00331113
ASINEX-ZINC04386456