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PUBCHEM-ZINC06715235

 MMsINC code: MMs03848713
Type: Ionized
Formula: C21H20N3O+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc2c(cc1)cncc2
InChI:   InChI=1/C21H19N3O/c1-25-16-4-5-19-18(11-16)17-7-9-23-20(21(17)24-19)14-2-3-15-12-22-8-6-13(15)10-14/h2-6,8,10-12,20,23-24H,7,9H2,1H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.411 g/mol  logS: -4.1657  SlogP: 3.02907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685533  Sterimol/B1: 2.74806  Sterimol/B2: 3.80877  Sterimol/B3: 3.96079
  Sterimol/B4: 7.4835  Sterimol/L: 18.3644 
 
 Surface and Volume Properties
  Accessible surface: 590.531  Positive charged surface: 434.303  Negative charged surface: 139.462  Volume: 331.375
  Hydrophobic surface: 507.916  Hydrophilic surface: 82.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03848712
PUBCHEM-ZINC06715235