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PUBCHEM-ZINC03733740

 MMsINC code: MMs03062497
Type: Neutral
Formula: C10H19N
SMILES:   N1CCC(C)C1C1CCCC1
InChI:   InChI=1/C10H19N/c1-8-6-7-11-10(8)9-4-2-3-5-9/h8-11H,2-7H2,1H3/t8-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -1.77078  SlogP: 2.1746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147991  Sterimol/B1: 2.22711  Sterimol/B2: 2.44256  Sterimol/B3: 3.55846
  Sterimol/B4: 5.64149  Sterimol/L: 10.4463 
 
 Surface and Volume Properties
  Accessible surface: 359.767  Positive charged surface: 302.312  Negative charged surface: 57.4546  Volume: 178.875
  Hydrophobic surface: 323.576  Hydrophilic surface: 36.191
 
 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


MMs03062498
PUBCHEM-ZINC03733740