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PUBCHEM-ZINC02844535

 MMsINC code: MMs02936220
Type: Neutral
Formula: C15H17NO
SMILES:   O(CCNC)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C15H17NO/c1-16-11-12-17-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.307 g/mol  logS: -3.62858  SlogP: 2.9518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181866  Sterimol/B1: 2.37303  Sterimol/B2: 3.36973  Sterimol/B3: 3.47214
  Sterimol/B4: 4.32062  Sterimol/L: 17.0665 
 
 Surface and Volume Properties
  Accessible surface: 498.025  Positive charged surface: 323.475  Negative charged surface: 162.646  Volume: 245.125
  Hydrophobic surface: 468.229  Hydrophilic surface: 29.796
 
 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


MMs02936221
PUBCHEM-ZINC02844535