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PUBCHEM-ZINC05643433

 MMsINC code: MMs03332941
Type: Neutral
Formula: C16H19N
SMILES:   NCc1ccc(cc1)-c1ccc(cc1)CCC
InChI:   InChI=1/C16H19N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h4-11H,2-3,12,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.335 g/mol  logS: -4.98054  SlogP: 4.03117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321367  Sterimol/B1: 2.61295  Sterimol/B2: 3.38877  Sterimol/B3: 3.53277
  Sterimol/B4: 3.7341  Sterimol/L: 16.8324 
 
 Surface and Volume Properties
  Accessible surface: 495.361  Positive charged surface: 312.79  Negative charged surface: 172.213  Volume: 250.875
  Hydrophobic surface: 399.42  Hydrophilic surface: 95.941
 
 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


MMs03332942
PUBCHEM-ZINC05643433