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ACDBLOCKS-ZINC03735164

 MMsINC code: MMs00001758
Type: Tautomer
Formula: C13H20N2
SMILES:   n1c(cccc1C)CC1NCCCCC1
InChI:   InChI=1/C13H20N2/c1-11-6-5-8-13(15-11)10-12-7-3-2-4-9-14-12/h5-6,8,12,14H,2-4,7,9-10H2,1H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.317 g/mol  logS: -1.35094  SlogP: 2.46469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997704  Sterimol/B1: 2.08592  Sterimol/B2: 2.8247  Sterimol/B3: 3.73715
  Sterimol/B4: 6.50008  Sterimol/L: 12.3426 
 
 Surface and Volume Properties
  Accessible surface: 432.496  Positive charged surface: 313.363  Negative charged surface: 119.133  Volume: 225
  Hydrophobic surface: 420.338  Hydrophilic surface: 12.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00001757
ACDBLOCKS-ZINC03735164