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ACDBLOCKS-ZINC02582637

 MMsINC code: MMs00001060
Type: Neutral
Formula: C13H19N
SMILES:   N1CCCCC1Cc1ccc(cc1)C
InChI:   InChI=1/C13H19N/c1-11-5-7-12(8-6-11)10-13-4-2-3-9-14-13/h5-8,13-14H,2-4,9-10H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -2.41492  SlogP: 2.67959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963283  Sterimol/B1: 2.60363  Sterimol/B2: 3.57445  Sterimol/B3: 3.93383
  Sterimol/B4: 4.39817  Sterimol/L: 13.4562 
 
 Surface and Volume Properties
  Accessible surface: 430.935  Positive charged surface: 309.969  Negative charged surface: 120.966  Volume: 216.125
  Hydrophobic surface: 421.728  Hydrophilic surface: 9.207
 
 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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Ions/Tautomers related molecules


MMs00001061
ACDBLOCKS-ZINC02582637