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PUBCHEM-ZINC03635342

 MMsINC code: MMs03029442
Type: Neutral
Formula: C19H25NO
SMILES:   OC(C(CNCCC)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H25NO/c1-3-14-20-15-16(2)19(21,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,20-21H,3,14-15H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.415 g/mol  logS: -3.62326  SlogP: 3.8697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129219  Sterimol/B1: 3.76176  Sterimol/B2: 4.00168  Sterimol/B3: 4.06604
  Sterimol/B4: 6.83498  Sterimol/L: 15.7338 
 
 Surface and Volume Properties
  Accessible surface: 562.817  Positive charged surface: 366.38  Negative charged surface: 196.437  Volume: 309.75
  Hydrophobic surface: 489.403  Hydrophilic surface: 73.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03029443
PUBCHEM-ZINC03635342