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PUBCHEM-ZINC01996551

 MMsINC code: MMs02839526
Type: Neutral
Formula: C10H21N
SMILES:   N(C(C(CC=C(C)C)C)C)C
InChI:   InChI=1/C10H21N/c1-8(2)6-7-9(3)10(4)11-5/h6,9-11H,7H2,1-5H3/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.285 g/mol  logS: -1.75408  SlogP: 2.5867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113901  Sterimol/B1: 2.13164  Sterimol/B2: 3.05575  Sterimol/B3: 3.73446
  Sterimol/B4: 4.88972  Sterimol/L: 13.0351 
 
 Surface and Volume Properties
  Accessible surface: 397.911  Positive charged surface: 306.693  Negative charged surface: 91.2176  Volume: 194.125
  Hydrophobic surface: 338.48  Hydrophilic surface: 59.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02839527
PUBCHEM-ZINC01996551