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PUBCHEM-ZINC03703382

 MMsINC code: MMs03049879
Type: Ionized
Formula: C19H17N2O2+
SMILES:   O1c2c(OC1)cc1c(c2)C([NH2+]CC1)c1cc2c(cc1)cncc2
InChI:   InChI=1/C19H16N2O2/c1-2-15-10-20-5-3-12(15)7-14(1)19-16-9-18-17(22-11-23-18)8-13(16)4-6-21-19/h1-3,5,7-10,19,21H,4,6,11H2/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.357 g/mol  logS: -3.6276  SlogP: 2.26787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116312  Sterimol/B1: 2.96909  Sterimol/B2: 5.04563  Sterimol/B3: 5.48107
  Sterimol/B4: 5.69181  Sterimol/L: 14.7372 
 
 Surface and Volume Properties
  Accessible surface: 526.976  Positive charged surface: 380.703  Negative charged surface: 136.468  Volume: 294
  Hydrophobic surface: 421.11  Hydrophilic surface: 105.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03049878
PUBCHEM-ZINC03703382