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ACDBLOCKS-ZINC03732258

 MMsINC code: MMs00001452
Type: Tautomer
Formula: C12H17N
SMILES:   N1CCCC1Cc1ccccc1C
InChI:   InChI=1/C12H17N/c1-10-5-2-3-6-11(10)9-12-7-4-8-13-12/h2-3,5-6,12-13H,4,7-9H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -2.21315  SlogP: 2.28949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110007  Sterimol/B1: 1.99539  Sterimol/B2: 3.34367  Sterimol/B3: 3.41752
  Sterimol/B4: 6.66322  Sterimol/L: 12.0386 
 
 Surface and Volume Properties
  Accessible surface: 394.285  Positive charged surface: 275.588  Negative charged surface: 118.698  Volume: 197.5
  Hydrophobic surface: 381.129  Hydrophilic surface: 13.156
 
 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:


MMs00001451
ACDBLOCKS-ZINC03732258