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PUBCHEM-ZINC03642193

 MMsINC code: MMs03031697
Type: Neutral
Formula: C17H21NO
SMILES:   OC(CCNCC)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H21NO/c1-2-18-14-13-17(19,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,18-19H,2,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -3.21972  SlogP: 3.2336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166677  Sterimol/B1: 2.96973  Sterimol/B2: 3.83293  Sterimol/B3: 4.0138
  Sterimol/B4: 7.57816  Sterimol/L: 14.5366 
 
 Surface and Volume Properties
  Accessible surface: 519.507  Positive charged surface: 334.687  Negative charged surface: 184.819  Volume: 275.375
  Hydrophobic surface: 451.734  Hydrophilic surface: 67.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03031698
PUBCHEM-ZINC03642193