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PUBCHEM-ZINC05211502

 MMsINC code: MMs03224340
Type: Neutral
Formula: C10H19N
SMILES:   NC1CC2C(CC1C)C2(C)C
InChI:   InChI=1/C10H19N/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-9H,4-5,11H2,1-3H3/t6-,7-,8+,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -2.39843  SlogP: 2.0158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267299  Sterimol/B1: 2.5541  Sterimol/B2: 3.31777  Sterimol/B3: 3.72507
  Sterimol/B4: 5.29369  Sterimol/L: 10.0486 
 
 Surface and Volume Properties
  Accessible surface: 354.723  Positive charged surface: 271.103  Negative charged surface: 83.6201  Volume: 177.5
  Hydrophobic surface: 291.365  Hydrophilic surface: 63.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03224341
PUBCHEM-ZINC05211502