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ASINEX-ZINC04969454

 MMsINC code: MMs00418494
Type: Neutral
Formula: C17H35N3O
SMILES:   O=C(N1C(CCCC1C)C)C(NCCCN(CC)CC)C
InChI:   InChI=1/C17H35N3O/c1-6-19(7-2)13-9-12-18-16(5)17(21)20-14(3)10-8-11-15(20)4/h14-16,18H,6-13H2,1-5H3/t14-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.487 g/mol  logS: -1.91392  SlogP: 2.4859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681278  Sterimol/B1: 2.36819  Sterimol/B2: 3.9687  Sterimol/B3: 4.40545
  Sterimol/B4: 6.09787  Sterimol/L: 17.1263 
 
 Surface and Volume Properties
  Accessible surface: 609.712  Positive charged surface: 469.79  Negative charged surface: 139.922  Volume: 337.25
  Hydrophobic surface: 481.652  Hydrophilic surface: 128.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00418495
ASINEX-ZINC04969454