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PUBCHEM-ZINC03634714

 MMsINC code: MMs03029052
Type: Neutral
Formula: C19H25NO
SMILES:   OC(C(CN(CC)C)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H25NO/c1-4-20(3)15-16(2)19(21,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,16,21H,4,15H2,1-3H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.415 g/mol  logS: -3.55244  SlogP: 3.8218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211479  Sterimol/B1: 3.24383  Sterimol/B2: 4.00542  Sterimol/B3: 4.98292
  Sterimol/B4: 6.89193  Sterimol/L: 14.0856 
 
 Surface and Volume Properties
  Accessible surface: 537.509  Positive charged surface: 359.841  Negative charged surface: 177.669  Volume: 308.125
  Hydrophobic surface: 484.245  Hydrophilic surface: 53.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03029053
PUBCHEM-ZINC03634714