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CHEMBLOCK-ZINC04629046

 MMsINC code: MMs00566894
Type: Ionized
Formula: C20H19N2O3+
SMILES:   O1c2c(OC1)cc1-n3c(ccc3)C([NH2+]Cc1c2)c1ccccc1OC
InChI:   InChI=1/C20H18N2O3/c1-23-17-7-3-2-5-14(17)20-15-6-4-8-22(15)16-10-19-18(24-12-25-19)9-13(16)11-21-20/h2-10,20-21H,11-12H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.383 g/mol  logS: -3.31078  SlogP: 2.7429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188222  Sterimol/B1: 2.12961  Sterimol/B2: 2.89787  Sterimol/B3: 5.92551
  Sterimol/B4: 8.40139  Sterimol/L: 16.1455 
 
 Surface and Volume Properties
  Accessible surface: 571.061  Positive charged surface: 393.757  Negative charged surface: 177.305  Volume: 322.125
  Hydrophobic surface: 461.362  Hydrophilic surface: 109.699
 
 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:


MMs00566893
CHEMBLOCK-ZINC04629046