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ASINEX-ZINC04873073

 MMsINC code: MMs00391065
Type: Neutral
Formula: C24H32N6O
SMILES:   O(C)c1ccccc1CN1CCN(CC1)C(C(C)C)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C24H32N6O/c1-19(2)23(24-25-26-27-30(24)17-20-9-5-4-6-10-20)29-15-13-28(14-16-29)18-21-11-7-8-12-22(21)31-3/h4-12,19,23H,13-18H2,1-3H3/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=127.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.561 g/mol  logS: -3.2964  SlogP: 3.8732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108213  Sterimol/B1: 2.45942  Sterimol/B2: 3.96907  Sterimol/B3: 4.12378
  Sterimol/B4: 10.7523  Sterimol/L: 16.1025 
 
 Surface and Volume Properties
  Accessible surface: 698.513  Positive charged surface: 471.608  Negative charged surface: 194.397  Volume: 427.5
  Hydrophobic surface: 624.777  Hydrophilic surface: 73.736
 
 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


MMs00391066
ASINEX-ZINC04873073