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PUBCHEM-ZINC05559858

 MMsINC code: MMs03307020
Type: Neutral
Formula: C10H21N
SMILES:   NC1CCCCC1C(C)(C)C
InChI:   InChI=1/C10H21N/c1-10(2,3)8-6-4-5-7-9(8)11/h8-9H,4-7,11H2,1-3H3/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.285 g/mol  logS: -2.50047  SlogP: 2.55  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29655  Sterimol/B1: 2.42895  Sterimol/B2: 2.96672  Sterimol/B3: 3.8371
  Sterimol/B4: 4.98248  Sterimol/L: 10.1555 
 
 Surface and Volume Properties
  Accessible surface: 355.749  Positive charged surface: 275.799  Negative charged surface: 79.9501  Volume: 184.625
  Hydrophobic surface: 274.949  Hydrophilic surface: 80.8
 
 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


MMs03307021
PUBCHEM-ZINC05559858