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PUBCHEM-ZINC02011294

 MMsINC code: MMs02849390
Type: Neutral
Formula: C19H21NO2
SMILES:   Oc1ccc(cc1)CCNCC1CCc2c(cccc2)C1=O
InChI:   InChI=1/C19H21NO2/c21-17-9-5-14(6-10-17)11-12-20-13-16-8-7-15-3-1-2-4-18(15)19(16)22/h1-6,9-10,16,20-21H,7-8,11-13H2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.382 g/mol  logS: -3.37972  SlogP: 2.96954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289673  Sterimol/B1: 3.3067  Sterimol/B2: 3.35707  Sterimol/B3: 3.56155
  Sterimol/B4: 5.51884  Sterimol/L: 19.1158 
 
 Surface and Volume Properties
  Accessible surface: 572.673  Positive charged surface: 369.193  Negative charged surface: 203.48  Volume: 302.5
  Hydrophobic surface: 487.872  Hydrophilic surface: 84.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02849391
PUBCHEM-ZINC02011294