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NCID-ZINC01627037

 MMsINC code: MMs02273371
Type: Tautomer
Formula: C10H21N
SMILES:   N1(CCCCCC1)CCCC
InChI:   InChI=1/C10H21N/c1-2-3-8-11-9-6-4-5-7-10-11/h2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.285 g/mol  logS: -1.48855  SlogP: 2.6625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10164  Sterimol/B1: 2.73123  Sterimol/B2: 3.31225  Sterimol/B3: 3.64459
  Sterimol/B4: 4.49604  Sterimol/L: 12.7545 
 
 Surface and Volume Properties
  Accessible surface: 393.377  Positive charged surface: 328.58  Negative charged surface: 64.7961  Volume: 187.875
  Hydrophobic surface: 370.147  Hydrophilic surface: 23.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02273370
NCID-ZINC01627037