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ENAMINE-ZINC05259375

 MMsINC code: MMs01603138
Type: Tautomer
Formula: C14H20N2
SMILES:   N=1CCCCCC=1NC(C)c1ccccc1
InChI:   InChI=1/C14H20N2/c1-12(13-8-4-2-5-9-13)16-14-10-6-3-7-11-15-14/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,15,16)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.328 g/mol  logS: -2.58906  SlogP: 3.4052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920597  Sterimol/B1: 2.09824  Sterimol/B2: 2.89001  Sterimol/B3: 5.00287
  Sterimol/B4: 5.01312  Sterimol/L: 14.1088 
 
 Surface and Volume Properties
  Accessible surface: 463.588  Positive charged surface: 320.614  Negative charged surface: 142.974  Volume: 239.25
  Hydrophobic surface: 428.799  Hydrophilic surface: 34.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01603137
ENAMINE-ZINC05259375