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ENAMINE-ZINC04116701

 MMsINC code: MMs01531303
Type: Ionized
Formula: C20H21N2O2+
SMILES:   O1CC[NH+](CC1)C(c1ccc2c(nccc2)c1O)c1ccccc1
InChI:   InChI=1/C20H20N2O2/c23-20-17(9-8-15-7-4-10-21-18(15)20)19(16-5-2-1-3-6-16)22-11-13-24-14-12-22/h1-10,19,23H,11-14H2/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.4 g/mol  logS: -3.51791  SlogP: 2.0404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190752  Sterimol/B1: 2.50167  Sterimol/B2: 3.76268  Sterimol/B3: 4.47958
  Sterimol/B4: 10.054  Sterimol/L: 14.816 
 
 Surface and Volume Properties
  Accessible surface: 555.869  Positive charged surface: 397.277  Negative charged surface: 153.561  Volume: 322.875
  Hydrophobic surface: 486.087  Hydrophilic surface: 69.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01531302
ENAMINE-ZINC04116701