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ASINEX-ZINC04847658

 MMsINC code: MMs00377696
Type: Neutral
Formula: C20H30N5+
SMILES:   [NH+]1(CCC(CC1)C)C(c1ccccc1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C20H29N5/c1-16-12-14-24(15-13-16)19(17-8-4-2-5-9-17)20-21-22-23-25(20)18-10-6-3-7-11-18/h2,4-5,8-9,16,18-19H,3,6-7,10-15H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.495 g/mol  logS: -3.41676  SlogP: 2.7735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116148  Sterimol/B1: 3.24298  Sterimol/B2: 3.50437  Sterimol/B3: 5.25302
  Sterimol/B4: 7.69634  Sterimol/L: 15.9004 
 
 Surface and Volume Properties
  Accessible surface: 600.144  Positive charged surface: 428.599  Negative charged surface: 137.949  Volume: 360.375
  Hydrophobic surface: 544.011  Hydrophilic surface: 56.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00377697
ASINEX-ZINC04847658