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NCID-ZINC01676364

 MMsINC code: MMs02311579
Type: Tautomer
Formula: C8H17N
SMILES:   N(C)C1(CC(CC1)C)C
InChI:   InChI=1/C8H17N/c1-7-4-5-8(2,6-7)9-3/h7,9H,4-6H2,1-3H3/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -1.15583  SlogP: 1.7845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241476  Sterimol/B1: 3.15251  Sterimol/B2: 3.48744  Sterimol/B3: 3.60127
  Sterimol/B4: 3.64827  Sterimol/L: 10.493 
 
 Surface and Volume Properties
  Accessible surface: 333.755  Positive charged surface: 272.242  Negative charged surface: 61.5127  Volume: 154.375
  Hydrophobic surface: 275.672  Hydrophilic surface: 58.083
 
 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:


MMs02311578
NCID-ZINC01676364