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ACDBLOCKS-ZINC01787658

 MMsINC code: MMs00000401
Type: Tautomer
Formula: C14H20N2
SMILES:   [nH]1cc(c2cc(ccc12)CCCC)CCN
InChI:   InChI=1/C14H20N2/c1-2-3-4-11-5-6-14-13(9-11)12(7-8-15)10-16-14/h5-6,9-10,16H,2-4,7-8,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.328 g/mol  logS: -3.42075  SlogP: 3.01164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717361  Sterimol/B1: 2.2807  Sterimol/B2: 3.91067  Sterimol/B3: 4.19386
  Sterimol/B4: 6.87576  Sterimol/L: 13.5079 
 
 Surface and Volume Properties
  Accessible surface: 484.973  Positive charged surface: 351.453  Negative charged surface: 128.719  Volume: 239.25
  Hydrophobic surface: 347.629  Hydrophilic surface: 137.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00000400
ACDBLOCKS-ZINC01787658