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ENAMINE-ZINC05559748

 MMsINC code: MMs01622850
Type: Ionized
Formula: C19H26NO2+
SMILES:   O(CC(O)C[NH2+]C(C)c1ccccc1)c1c(cccc1C)C
InChI:   InChI=1/C19H25NO2/c1-14-8-7-9-15(2)19(14)22-13-18(21)12-20-16(3)17-10-5-4-6-11-17/h4-11,16,18,20-21H,12-13H2,1-3H3/p+1/t16-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.422 g/mol  logS: -3.39132  SlogP: 2.46324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571191  Sterimol/B1: 2.15403  Sterimol/B2: 3.27955  Sterimol/B3: 4.18385
  Sterimol/B4: 7.4095  Sterimol/L: 18.4433 
 
 Surface and Volume Properties
  Accessible surface: 597.227  Positive charged surface: 389.696  Negative charged surface: 207.532  Volume: 327.625
  Hydrophobic surface: 535.377  Hydrophilic surface: 61.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01622849
ENAMINE-ZINC05559748