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ASINEX-ZINC04847921

 MMsINC code: MMs00378252
Type: Ionized
Formula: C19H29N6O+
SMILES:   Oc1ccc(cc1)C([NH+]1CCN(CC1)C)c1nnnn1C1CCCCC1
InChI:   InChI=1/C19H28N6O/c1-23-11-13-24(14-12-23)18(15-7-9-17(26)10-8-15)19-20-21-22-25(19)16-5-3-2-4-6-16/h7-10,16,18,26H,2-6,11-14H2,1H3/p+1/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.482 g/mol  logS: -1.83217  SlogP: 0.9946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118194  Sterimol/B1: 3.055  Sterimol/B2: 3.56104  Sterimol/B3: 5.48556
  Sterimol/B4: 8.25059  Sterimol/L: 15.755 
 
 Surface and Volume Properties
  Accessible surface: 610.917  Positive charged surface: 456.973  Negative charged surface: 120.228  Volume: 361.875
  Hydrophobic surface: 521.201  Hydrophilic surface: 89.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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MMs00378251
ASINEX-ZINC04847921