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ASINEX-ZINC04950601

 MMsINC code: MMs00411105
Type: Ionized
Formula: C17H23N2O3+
SMILES:   O=C1/C(=C(/O)\C)/C(N(CC[NH+](C)C)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C17H22N2O3/c1-11-5-7-13(8-6-11)15-14(12(2)20)16(21)17(22)19(15)10-9-18(3)4/h5-8,15,20H,9-10H2,1-4H3/p+1/b14-12-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.382 g/mol  logS: -2.44948  SlogP: 0.51942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148648  Sterimol/B1: 2.05695  Sterimol/B2: 3.32254  Sterimol/B3: 4.30553
  Sterimol/B4: 9.86966  Sterimol/L: 13.5869 
 
 Surface and Volume Properties
  Accessible surface: 549.105  Positive charged surface: 390.866  Negative charged surface: 158.239  Volume: 309.625
  Hydrophobic surface: 377.057  Hydrophilic surface: 172.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00411098
ASINEX-ZINC04950601