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ACDBLOCKS-ZINC03732318

 MMsINC code: MMs00001479
Type: Neutral
Formula: C13H19N
SMILES:   N1CCCC1C(CC)c1ccccc1
InChI:   InChI=1/C13H19N/c1-2-12(13-9-6-10-14-13)11-7-4-3-5-8-11/h3-5,7-8,12-14H,2,6,9-10H2,1H3/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -2.45622  SlogP: 2.9322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204733  Sterimol/B1: 2.47005  Sterimol/B2: 3.2453  Sterimol/B3: 4.31051
  Sterimol/B4: 6.72679  Sterimol/L: 11.8098 
 
 Surface and Volume Properties
  Accessible surface: 418.101  Positive charged surface: 305.579  Negative charged surface: 112.521  Volume: 215.875
  Hydrophobic surface: 376.474  Hydrophilic surface: 41.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs00001480
ACDBLOCKS-ZINC03732318