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ACDBLOCKS-ZINC03734642

 MMsINC code: MMs00001594
Type: Tautomer
Formula: C14H21N
SMILES:   N1CCCCC1C(CC)c1ccccc1
InChI:   InChI=1/C14H21N/c1-2-13(12-8-4-3-5-9-12)14-10-6-7-11-15-14/h3-5,8-9,13-15H,2,6-7,10-11H2,1H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.329 g/mol  logS: -2.65799  SlogP: 3.3223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176665  Sterimol/B1: 2.43604  Sterimol/B2: 3.37234  Sterimol/B3: 4.22166
  Sterimol/B4: 7.01102  Sterimol/L: 11.9863 
 
 Surface and Volume Properties
  Accessible surface: 435.044  Positive charged surface: 318.054  Negative charged surface: 116.991  Volume: 231.625
  Hydrophobic surface: 398.324  Hydrophilic surface: 36.72
 
 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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Parent related molecule:


MMs00001593
ACDBLOCKS-ZINC03734642