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ASINEX-ZINC00704448

 MMsINC code: MMs00149203
Type: Ionized
Formula: C21H23N2O4+
SMILES:   O(C)c1cc(OC)ccc1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C21H22N2O4/c1-25-12-8-9-14(18(10-12)26-2)19-20-15(11-17(23-19)21(24)27-3)13-6-4-5-7-16(13)22-20/h4-10,17,19,22-23H,11H2,1-3H3/p+1/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.425 g/mol  logS: -4.00451  SlogP: 2.03107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112374  Sterimol/B1: 3.5189  Sterimol/B2: 4.28572  Sterimol/B3: 4.46724
  Sterimol/B4: 8.15263  Sterimol/L: 15.5054 
 
 Surface and Volume Properties
  Accessible surface: 636.041  Positive charged surface: 486.996  Negative charged surface: 145.024  Volume: 355.75
  Hydrophobic surface: 561.213  Hydrophilic surface: 74.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00149202
ASINEX-ZINC00704448