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ASINEX-ZINC04856366

 MMsINC code: MMs00385117
Type: Neutral
Formula: C24H32N6O
SMILES:   O(C)c1ccc(N2CCN(CC2)C(CCCC)c2nnnn2Cc2ccccc2)cc1
InChI:   InChI=1/C24H32N6O/c1-3-4-10-23(24-25-26-27-30(24)19-20-8-6-5-7-9-20)29-17-15-28(16-18-29)21-11-13-22(31-2)14-12-21/h5-9,11-14,23H,3-4,10,15-19H2,1-2H3/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=176.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.561 g/mol  logS: -4.18103  SlogP: 4.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143447  Sterimol/B1: 2.3405  Sterimol/B2: 2.5187  Sterimol/B3: 7.25179
  Sterimol/B4: 12.6044  Sterimol/L: 17.3743 
 
 Surface and Volume Properties
  Accessible surface: 717.512  Positive charged surface: 480.071  Negative charged surface: 204.347  Volume: 426.125
  Hydrophobic surface: 632.565  Hydrophilic surface: 84.947
 
 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


MMs00385118
ASINEX-ZINC04856366