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PUBCHEM-ZINC01997193

 MMsINC code: MMs02839912
Type: Neutral
Formula: C17H24N2O2
SMILES:   Oc1cc2N(CC(N3CCCCC3)C)C(=O)CCc2cc1
InChI:   InChI=1/C17H24N2O2/c1-13(18-9-3-2-4-10-18)12-19-16-11-15(20)7-5-14(16)6-8-17(19)21/h5,7,11,13,20H,2-4,6,8-10,12H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.391 g/mol  logS: -2.16407  SlogP: 2.54577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101875  Sterimol/B1: 2.38295  Sterimol/B2: 2.7761  Sterimol/B3: 3.9426
  Sterimol/B4: 7.99447  Sterimol/L: 13.8088 
 
 Surface and Volume Properties
  Accessible surface: 517.494  Positive charged surface: 371.819  Negative charged surface: 145.675  Volume: 292.625
  Hydrophobic surface: 420.575  Hydrophilic surface: 96.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02839913
PUBCHEM-ZINC01997193