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ASINEX-ZINC04857021

 MMsINC code: MMs00385719
Type: Neutral
Formula: C24H32N6O
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(CCC)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C24H32N6O/c1-3-9-22(24-25-26-27-30(24)15-14-20-10-5-4-6-11-20)29-18-16-28(17-19-29)21-12-7-8-13-23(21)31-2/h4-8,10-13,22H,3,9,14-19H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.561 g/mol  logS: -3.72728  SlogP: 3.94967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162104  Sterimol/B1: 1.99805  Sterimol/B2: 4.4817  Sterimol/B3: 5.97299
  Sterimol/B4: 10.3385  Sterimol/L: 17.9494 
 
 Surface and Volume Properties
  Accessible surface: 727.868  Positive charged surface: 480.357  Negative charged surface: 214.43  Volume: 427.375
  Hydrophobic surface: 655.734  Hydrophilic surface: 72.134
 
 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


MMs00385720
ASINEX-ZINC04857021