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ASINEX-ZINC04855841

 MMsINC code: MMs00384640
Type: Ionized
Formula: C23H31N6O+
SMILES:   O(CC)c1ccc(cc1)C([NH+]1CCN(CC1)c1ccccc1)c1nnnn1C(C)C
InChI:   InChI=1/C23H30N6O/c1-4-30-21-12-10-19(11-13-21)22(23-24-25-26-29(23)18(2)3)28-16-14-27(15-17-28)20-8-6-5-7-9-20/h5-13,18,22H,4,14-17H2,1-3H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.542 g/mol  logS: -3.57885  SlogP: 2.3382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092407  Sterimol/B1: 2.25565  Sterimol/B2: 3.89574  Sterimol/B3: 4.44073
  Sterimol/B4: 11.4276  Sterimol/L: 18.458 
 
 Surface and Volume Properties
  Accessible surface: 720.625  Positive charged surface: 475.997  Negative charged surface: 211.535  Volume: 421.875
  Hydrophobic surface: 605.634  Hydrophilic surface: 114.991
 
 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:


MMs00384639
ASINEX-ZINC04855841