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ASINEX-ZINC04847732

 MMsINC code: MMs00377840
Type: Neutral
Formula: C21H25N5O
SMILES:   Oc1ccc(cc1)C(N1CCC(CC1)C)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C21H25N5O/c1-16-11-13-25(14-12-16)20(18-7-9-19(27)10-8-18)21-22-23-24-26(21)15-17-5-3-2-4-6-17/h2-10,16,20,27H,11-15H2,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=78.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.465 g/mol  logS: -3.37596  SlogP: 3.6102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181344  Sterimol/B1: 2.02983  Sterimol/B2: 3.84375  Sterimol/B3: 5.02893
  Sterimol/B4: 10.1711  Sterimol/L: 15.2009 
 
 Surface and Volume Properties
  Accessible surface: 603.779  Positive charged surface: 365.327  Negative charged surface: 205.538  Volume: 362.125
  Hydrophobic surface: 491.979  Hydrophilic surface: 111.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00377841
ASINEX-ZINC04847732