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ASINEX-ZINC04849942

 MMsINC code: MMs00380758
Type: Neutral
Formula: C24H30N6O
SMILES:   O(C)c1ccc(cc1)C(N1CCN(CC1)c1ccccc1)c1nnnn1C1CCCC1
InChI:   InChI=1/C24H30N6O/c1-31-22-13-11-19(12-14-22)23(24-25-26-27-30(24)21-9-5-6-10-21)29-17-15-28(16-18-29)20-7-3-2-4-8-20/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)=171.467 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: 0.0967035  Sterimol/B1: 2.4953  Sterimol/B2: 4.1081  Sterimol/B3: 4.23909
  Sterimol/B4: 12.7683  Sterimol/L: 17.8549 
 
 Surface and Volume Properties
  Accessible surface: 705.011  Positive charged surface: 481.079  Negative charged surface: 190.015  Volume: 416.5
  Hydrophobic surface: 661.9  Hydrophilic surface: 43.111
 
 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


MMs00380759
ASINEX-ZINC04849942