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PUBCHEM-ZINC04167823

 MMsINC code: MMs03095569
Type: Neutral
Formula: C14H21N
SMILES:   N(Cc1ccccc1C)C1CCCCC1
InChI:   InChI=1/C14H21N/c1-12-7-5-6-8-13(12)11-15-14-9-3-2-4-10-14/h5-8,14-15H,2-4,9-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.329 g/mol  logS: -3.07044  SlogP: 3.68372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739341  Sterimol/B1: 2.34718  Sterimol/B2: 3.17941  Sterimol/B3: 3.33756
  Sterimol/B4: 5.98064  Sterimol/L: 14.2053 
 
 Surface and Volume Properties
  Accessible surface: 447.299  Positive charged surface: 310.632  Negative charged surface: 136.667  Volume: 232.375
  Hydrophobic surface: 432.281  Hydrophilic surface: 15.018
 
 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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Ions/Tautomers related molecules


MMs03095570
PUBCHEM-ZINC04167823