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NCID-ZINC01654098

 MMsINC code: MMs02292937
Type: Tautomer
Formula: C10H21N
SMILES:   N1CC(CC1)(C(C)C)C(C)C
InChI:   InChI=1/C10H21N/c1-8(2)10(9(3)4)5-6-11-7-10/h8-9,11H,5-7H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.285 g/mol  logS: -2.37428  SlogP: 2.2781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.408653  Sterimol/B1: 2.76704  Sterimol/B2: 4.00577  Sterimol/B3: 4.37822
  Sterimol/B4: 4.4051  Sterimol/L: 9.52143 
 
 Surface and Volume Properties
  Accessible surface: 350.027  Positive charged surface: 261.378  Negative charged surface: 88.6493  Volume: 186.125
  Hydrophobic surface: 256.631  Hydrophilic surface: 93.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02292936
NCID-ZINC01654098