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PUBCHEM-ZINC02545390

 MMsINC code: MMs02898599
Type: Neutral
Formula: C17H21NO
SMILES:   OCCCN(Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C17H21NO/c19-13-7-12-18(14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-6,8-11,19H,7,12-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.02346  SlogP: 3.604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18229  Sterimol/B1: 2.149  Sterimol/B2: 3.06672  Sterimol/B3: 4.48695
  Sterimol/B4: 9.21074  Sterimol/L: 13.0203 
 
 Surface and Volume Properties
  Accessible surface: 522.634  Positive charged surface: 341.745  Negative charged surface: 180.888  Volume: 275.125
  Hydrophobic surface: 457.936  Hydrophilic surface: 64.698
 
 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


MMs02898600
PUBCHEM-ZINC02545390