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ASINEX-ZINC04847706

 MMsINC code: MMs00377788
Type: Neutral
Formula: C21H31N5O2
SMILES:   O(C)c1cc(OC)ccc1C(N1CCC(CC1)C)c1nnnn1C1CCCC1
InChI:   InChI=1/C21H31N5O2/c1-15-10-12-25(13-11-15)20(18-9-8-17(27-2)14-19(18)28-3)21-22-23-24-26(21)16-6-4-5-7-16/h8-9,14-16,20H,4-7,10-13H2,1-3H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=101.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -3.02669  SlogP: 3.8177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116604  Sterimol/B1: 2.57296  Sterimol/B2: 3.44499  Sterimol/B3: 5.26145
  Sterimol/B4: 11.5806  Sterimol/L: 14.8163 
 
 Surface and Volume Properties
  Accessible surface: 632.352  Positive charged surface: 472.272  Negative charged surface: 126.601  Volume: 384.875
  Hydrophobic surface: 576.394  Hydrophilic surface: 55.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00377789
ASINEX-ZINC04847706