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PUBCHEM-ZINC06495194

 MMsINC code: MMs03767795
Type: Neutral
Formula: C17H32N2
SMILES:   N1C2C(CCC3C2NCC(C)C3C)C(C)C(C)C1C
InChI:   InChI=1/C17H32N2/c1-9-8-18-16-14(10(9)2)6-7-15-12(4)11(3)13(5)19-17(15)16/h9-19H,6-8H2,1-5H3/t9-,10+,11+,12-,13+,14+,15-,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.457 g/mol  logS: -2.69541  SlogP: 2.8891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161224  Sterimol/B1: 2.16045  Sterimol/B2: 3.00493  Sterimol/B3: 5.26102
  Sterimol/B4: 5.68481  Sterimol/L: 12.7552 
 
 Surface and Volume Properties
  Accessible surface: 483.103  Positive charged surface: 381.191  Negative charged surface: 101.912  Volume: 293
  Hydrophobic surface: 372.503  Hydrophilic surface: 110.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs03767796
PUBCHEM-ZINC06495194