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FDA-ZINC00000456

 MMsINC code: MMs01724773
Type: Neutral
Formula: C15H22N2O
SMILES:   O=C(Nc1c(cccc1C)C)C1N(CCCC1)C
InChI:   InChI=1/C15H22N2O/c1-11-7-6-8-12(2)14(11)16-15(18)13-9-4-5-10-17(13)3/h6-8,13H,4-5,9-10H2,1-3H3,(H,16,18)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.354 g/mol  logS: -2.55995  SlogP: 2.72624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140039  Sterimol/B1: 2.42042  Sterimol/B2: 3.88603  Sterimol/B3: 4.00053
  Sterimol/B4: 7.01832  Sterimol/L: 14.2474 
 
 Surface and Volume Properties
  Accessible surface: 480.302  Positive charged surface: 352.832  Negative charged surface: 127.471  Volume: 262.625
  Hydrophobic surface: 461.17  Hydrophilic surface: 19.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs01724774
FDA-ZINC00000456