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ENAMINE-ZINC02661448

 MMsINC code: MMs01282491
Type: Tautomer
Formula: C13H22N2
SMILES:   n1(CC2N(CCC2)CC)c(ccc1C)C
InChI:   InChI=1/C13H22N2/c1-4-14-9-5-6-13(14)10-15-11(2)7-8-12(15)3/h7-8,13H,4-6,9-10H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.333 g/mol  logS: -1.12637  SlogP: 2.85564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203142  Sterimol/B1: 2.5514  Sterimol/B2: 3.42361  Sterimol/B3: 4.99448
  Sterimol/B4: 5.67315  Sterimol/L: 11.9394 
 
 Surface and Volume Properties
  Accessible surface: 438.713  Positive charged surface: 313.379  Negative charged surface: 125.334  Volume: 235
  Hydrophobic surface: 405.939  Hydrophilic surface: 32.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01282490
ENAMINE-ZINC02661448