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OAKWOOD-ZINC04716454

 MMsINC code: MMs02553350
Type: Neutral
Formula: C14H24N2
SMILES:   n1ccc(cc1N)C(CCCC)CCCC
InChI:   InChI=1/C14H24N2/c1-3-5-7-12(8-6-4-2)13-9-10-16-14(15)11-13/h9-12H,3-8H2,1-2H3,(H2,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.36 g/mol  logS: -4.75456  SlogP: 4.1278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145139  Sterimol/B1: 2.77437  Sterimol/B2: 3.15845  Sterimol/B3: 5.08692
  Sterimol/B4: 7.29447  Sterimol/L: 14.7172 
 
 Surface and Volume Properties
  Accessible surface: 504.121  Positive charged surface: 401.507  Negative charged surface: 102.615  Volume: 253.75
  Hydrophobic surface: 368.679  Hydrophilic surface: 135.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs02553351
OAKWOOD-ZINC04716454