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PUBCHEM-ZINC03733989

 MMsINC code: MMs03062733
Type: Neutral
Formula: C17H21NO
SMILES:   O(CC)c1ccc2c(cccc2)c1C1NCCC1C
InChI:   InChI=1/C17H21NO/c1-3-19-15-9-8-13-6-4-5-7-14(13)16(15)17-12(2)10-11-18-17/h4-9,12,17-18H,3,10-11H2,1-2H3/t12-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.361 g/mol  logS: -4.135  SlogP: 4.0045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135751  Sterimol/B1: 2.66418  Sterimol/B2: 3.35766  Sterimol/B3: 4.56766
  Sterimol/B4: 7.16029  Sterimol/L: 12.9584 
 
 Surface and Volume Properties
  Accessible surface: 477.356  Positive charged surface: 332.913  Negative charged surface: 137.266  Volume: 272.625
  Hydrophobic surface: 421.493  Hydrophilic surface: 55.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03062734
PUBCHEM-ZINC03733989