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NCID-ZINC01641503

 MMsINC code: MMs02283504
Type: Tautomer
Formula: C10H16N2
SMILES:   Nc1ccc(cc1)CC(NC)C
InChI:   InChI=1/C10H16N2/c1-8(12-2)7-9-3-5-10(11)6-4-9/h3-6,8,12H,7,11H2,1-2H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.252 g/mol  logS: -1.23494  SlogP: 1.41917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137772  Sterimol/B1: 2.84645  Sterimol/B2: 3.25839  Sterimol/B3: 3.36971
  Sterimol/B4: 5.32731  Sterimol/L: 11.8376 
 
 Surface and Volume Properties
  Accessible surface: 388.685  Positive charged surface: 286.626  Negative charged surface: 102.059  Volume: 185
  Hydrophobic surface: 295.314  Hydrophilic surface: 93.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02283503
NCID-ZINC01641503