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PUBCHEM-ZINC05978229

 MMsINC code: MMs03473576
Type: Neutral
Formula: C14H29N
SMILES:   N1C(CCC1CCCCC)CCCCC
InChI:   InChI=1/C14H29N/c1-3-5-7-9-13-11-12-14(15-13)10-8-6-4-2/h13-15H,3-12H2,1-2H3/t13-,14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.34793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.393 g/mol  logS: -4.05914  SlogP: 4.2676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462163  Sterimol/B1: 2.42001  Sterimol/B2: 2.66467  Sterimol/B3: 3.38133
  Sterimol/B4: 7.96716  Sterimol/L: 16.0653 
 
 Surface and Volume Properties
  Accessible surface: 525.722  Positive charged surface: 431.826  Negative charged surface: 93.8968  Volume: 261.75
  Hydrophobic surface: 472.347  Hydrophilic surface: 53.375
 
 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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Ions/Tautomers related molecules


MMs03473577
PUBCHEM-ZINC05978229