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ASINEX-ZINC04849748

 MMsINC code: MMs00380300
Type: Neutral
Formula: C20H30N6O
SMILES:   O(C)c1ccccc1C(N1CCN(CC1)C)c1nnnn1C1CCCCC1
InChI:   InChI=1/C20H30N6O/c1-24-12-14-25(15-13-24)19(17-10-6-7-11-18(17)27-2)20-21-22-23-26(20)16-8-4-3-5-9-16/h6-7,10-11,16,19H,3-5,8-9,12-15H2,1-2H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=95.8764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.501 g/mol  logS: -2.26889  SlogP: 2.7147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140345  Sterimol/B1: 2.71676  Sterimol/B2: 3.33469  Sterimol/B3: 6.13717
  Sterimol/B4: 9.13156  Sterimol/L: 14.5908 
 
 Surface and Volume Properties
  Accessible surface: 600.881  Positive charged surface: 449.436  Negative charged surface: 119.288  Volume: 370
  Hydrophobic surface: 568.916  Hydrophilic surface: 31.965
 
 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


MMs00380301
ASINEX-ZINC04849748