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ASINEX-ZINC04140512

 MMsINC code: MMs00310120
Type: Ionized
Formula: C21H20NO2-
SMILES:   O=C([O-])c1ccc(cc1)C1Nc2c(C3C1CC=C3)ccc(C)c2C
InChI:   InChI=1/C21H21NO2/c1-12-6-11-18-16-4-3-5-17(16)20(22-19(18)13(12)2)14-7-9-15(10-8-14)21(23)24/h3-4,6-11,16-17,20,22H,5H2,1-2H3,(H,23,24)/p-1/t16-,17+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9956 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: 0.102083  Sterimol/B1: 2.86007  Sterimol/B2: 3.57962  Sterimol/B3: 4.06255
  Sterimol/B4: 7.55758  Sterimol/L: 16.3415 
 
 Surface and Volume Properties
  Accessible surface: 553.008  Positive charged surface: 315.429  Negative charged surface: 237.579  Volume: 319.25
  Hydrophobic surface: 427.417  Hydrophilic surface: 125.591
 
 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:


MMs00310119
ASINEX-ZINC04140512