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ASINEX-ZINC04849893

 MMsINC code: MMs00380634
Type: Neutral
Formula: C24H30N6O
SMILES:   O(C)c1ccc(N2CCN(CC2)C(c2ccccc2)c2nnnn2C2CCCC2)cc1
InChI:   InChI=1/C24H30N6O/c1-31-22-13-11-20(12-14-22)28-15-17-29(18-16-28)23(19-7-3-2-4-8-19)24-25-26-27-30(24)21-9-5-6-10-21/h2-4,7-8,11-14,21,23H,5-6,9-10,15-18H2,1H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=172.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.545 g/mol  logS: -3.57753  SlogP: 3.8994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497371  Sterimol/B1: 3.5475  Sterimol/B2: 4.60717  Sterimol/B3: 5.22567
  Sterimol/B4: 7.65011  Sterimol/L: 20.1194 
 
 Surface and Volume Properties
  Accessible surface: 701.392  Positive charged surface: 475.323  Negative charged surface: 192.431  Volume: 417.25
  Hydrophobic surface: 656.857  Hydrophilic surface: 44.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00380635
ASINEX-ZINC04849893