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IFLAB-ZINC04192925

 MMsINC code: MMs02027498
Type: Neutral
Formula: C19H28N2O
SMILES:   OC(CN1CCCCC1C)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C19H28N2O/c1-14-8-6-7-11-20(14)12-17(22)13-21-16(3)15(2)18-9-4-5-10-19(18)21/h4-5,9-10,14,17,22H,6-8,11-13H2,1-3H3/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.446 g/mol  logS: -2.81936  SlogP: 3.75984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841771  Sterimol/B1: 2.59829  Sterimol/B2: 3.30818  Sterimol/B3: 4.79068
  Sterimol/B4: 7.21302  Sterimol/L: 14.8717 
 
 Surface and Volume Properties
  Accessible surface: 568.317  Positive charged surface: 392.017  Negative charged surface: 170.852  Volume: 323.25
  Hydrophobic surface: 522.071  Hydrophilic surface: 46.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02027499
IFLAB-ZINC04192925