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OAKWOOD-ZINC02383242

 MMsINC code: MMs02543509
Type: Tautomer
Formula: C16H17N
SMILES:   NCC1c2c(CCc3c1cccc3)cccc2
InChI:   InChI=1/C16H17N/c17-11-16-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)16/h1-8,16H,9-11,17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.319 g/mol  logS: -3.59953  SlogP: 2.87574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118312  Sterimol/B1: 2.80033  Sterimol/B2: 3.92021  Sterimol/B3: 3.9958
  Sterimol/B4: 4.96997  Sterimol/L: 12.8516 
 
 Surface and Volume Properties
  Accessible surface: 429.161  Positive charged surface: 279.663  Negative charged surface: 149.498  Volume: 237.25
  Hydrophobic surface: 379.807  Hydrophilic surface: 49.354
 
 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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Parent related molecule:


MMs02543508
OAKWOOD-ZINC02383242