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MDPI-ZINC03845929

 MMsINC code: MMs02179330
Type: Tautomer
Formula: C10H19N
SMILES:   N1CC2(CCC(C1)C2(C)C)C
InChI:   InChI=1/C10H19N/c1-9(2)8-4-5-10(9,3)7-11-6-8/h8,11H,4-7H2,1-3H3/t8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -1.64534  SlogP: 2.0321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.744566  Sterimol/B1: 2.56194  Sterimol/B2: 3.60047  Sterimol/B3: 4.18358
  Sterimol/B4: 5.28524  Sterimol/L: 8.61151 
 
 Surface and Volume Properties
  Accessible surface: 337.361  Positive charged surface: 270.766  Negative charged surface: 66.5946  Volume: 175.25
  Hydrophobic surface: 263.696  Hydrophilic surface: 73.665
 
 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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Parent related molecule:


MMs02179329
MDPI-ZINC03845929