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ASINEX-ZINC04856304

 MMsINC code: MMs00385059
Type: Ionized
Formula: C23H31N6O+
SMILES:   O(C)c1ccc(N2CC[NH+](CC2)C(CCC)c2nnnn2Cc2ccccc2)cc1
InChI:   InChI=1/C23H30N6O/c1-3-7-22(23-24-25-26-29(23)18-19-8-5-4-6-9-19)28-16-14-27(15-17-28)20-10-12-21(30-2)13-11-20/h4-6,8-13,22H,3,7,14-18H2,1-2H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.542 g/mol  logS: -3.64142  SlogP: 2.3382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140783  Sterimol/B1: 2.28362  Sterimol/B2: 3.10497  Sterimol/B3: 6.89734
  Sterimol/B4: 10.1699  Sterimol/L: 17.5131 
 
 Surface and Volume Properties
  Accessible surface: 692.96  Positive charged surface: 476.077  Negative charged surface: 183.848  Volume: 420.75
  Hydrophobic surface: 605.56  Hydrophilic surface: 87.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00385058
ASINEX-ZINC04856304