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AURORAFEINCHEMIE-ZINC04172114

 MMsINC code: MMs00468867
Type: Ionized
Formula: C21H20NO2-
SMILES:   O=C([O-])c1ccc(cc1)C1Nc2c(C3C1CC=C3)c(ccc2C)C
InChI:   InChI=1/C21H21NO2/c1-12-6-7-13(2)19-18(12)16-4-3-5-17(16)20(22-19)14-8-10-15(11-9-14)21(23)24/h3-4,6-11,16-17,20,22H,5H2,1-2H3,(H,23,24)/p-1/t16-,17+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.396 g/mol  logS: -4.48482  SlogP: 3.58894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11442  Sterimol/B1: 3.22442  Sterimol/B2: 3.42453  Sterimol/B3: 4.77354
  Sterimol/B4: 7.12324  Sterimol/L: 15.8552 
 
 Surface and Volume Properties
  Accessible surface: 552.561  Positive charged surface: 311  Negative charged surface: 241.561  Volume: 319.5
  Hydrophobic surface: 427.749  Hydrophilic surface: 124.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00468866
AURORAFEINCHEMIE-ZINC04172114