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AURORAFEINCHEMIE-ZINC01854822

 MMsINC code: MMs00449150
Type: Neutral
Formula: C16H19NO
SMILES:   O(C)c1ccc(cc1)CNCCc1ccccc1
InChI:   InChI=1/C16H19NO/c1-18-16-9-7-15(8-10-16)13-17-12-11-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -3.00513  SlogP: 3.29387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297159  Sterimol/B1: 2.53772  Sterimol/B2: 3.08062  Sterimol/B3: 3.83229
  Sterimol/B4: 4.80201  Sterimol/L: 18.3913 
 
 Surface and Volume Properties
  Accessible surface: 532.971  Positive charged surface: 358.587  Negative charged surface: 174.383  Volume: 261.625
  Hydrophobic surface: 501.38  Hydrophilic surface: 31.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00449151
AURORAFEINCHEMIE-ZINC01854822