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NCID-ZINC01585344

 MMsINC code: MMs02241731
Type: Tautomer
Formula: C9H19N
SMILES:   N1(CCCCC1CCC)C
InChI:   InChI=1/C9H19N/c1-3-6-9-7-4-5-8-10(9)2/h9H,3-8H2,1-2H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.258 g/mol  logS: -1.28678  SlogP: 2.2708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106783  Sterimol/B1: 2.82353  Sterimol/B2: 2.96322  Sterimol/B3: 4.02403
  Sterimol/B4: 4.70699  Sterimol/L: 11.2929 
 
 Surface and Volume Properties
  Accessible surface: 361.302  Positive charged surface: 307.096  Negative charged surface: 54.2057  Volume: 172.375
  Hydrophobic surface: 335.531  Hydrophilic surface: 25.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02241730
NCID-ZINC01585344