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NCID-ZINC04748455

 MMsINC code: MMs02400371
Type: Tautomer
Formula: C10H19N
SMILES:   NC1C2C(CCC1)CCCC2
InChI:   InChI=1/C10H19N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h8-10H,1-7,11H2/t8-,9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -2.39843  SlogP: 2.304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284493  Sterimol/B1: 2.71253  Sterimol/B2: 3.65236  Sterimol/B3: 3.85932
  Sterimol/B4: 4.11548  Sterimol/L: 9.69646 
 
 Surface and Volume Properties
  Accessible surface: 344.189  Positive charged surface: 289.204  Negative charged surface: 54.9844  Volume: 172.625
  Hydrophobic surface: 288.582  Hydrophilic surface: 55.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02400370
NCID-ZINC04748455