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ASINEX-ZINC04849678

 MMsINC code: MMs00380130
Type: Neutral
Formula: C23H36N6O
SMILES:   O(C)c1ccccc1CN1CCN(CC1)C(C(C)C)c1nnnn1C1CCCCC1
InChI:   InChI=1/C23H36N6O/c1-18(2)22(23-24-25-26-29(23)20-10-5-4-6-11-20)28-15-13-27(14-16-28)17-19-9-7-8-12-21(19)30-3/h7-9,12,18,20,22H,4-6,10-11,13-17H2,1-3H3/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=109.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.582 g/mol  logS: -2.99964  SlogP: 4.1592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102472  Sterimol/B1: 2.35819  Sterimol/B2: 3.75337  Sterimol/B3: 4.73559
  Sterimol/B4: 9.52566  Sterimol/L: 17.2913 
 
 Surface and Volume Properties
  Accessible surface: 700.179  Positive charged surface: 509.595  Negative charged surface: 158.657  Volume: 426.625
  Hydrophobic surface: 636.834  Hydrophilic surface: 63.345
 
 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


MMs00380131
ASINEX-ZINC04849678