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CHEMBLOCK-ZINC00128191

 MMsINC code: MMs00500645
Type: Ionized
Formula: C19H25N2O2+
SMILES:   O(C)c1cc2c(cc1OC)CC[NH2+]C2c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H24N2O2/c1-21(2)15-7-5-13(6-8-15)19-16-12-18(23-4)17(22-3)11-14(16)9-10-20-19/h5-8,11-12,19-20H,9-10H2,1-4H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.421 g/mol  logS: -3.08093  SlogP: 2.07417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113692  Sterimol/B1: 3.41078  Sterimol/B2: 4.5726  Sterimol/B3: 5.65123
  Sterimol/B4: 6.40636  Sterimol/L: 16.2686 
 
 Surface and Volume Properties
  Accessible surface: 596.418  Positive charged surface: 517.646  Negative charged surface: 78.772  Volume: 329.75
  Hydrophobic surface: 545.159  Hydrophilic surface: 51.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00500644
CHEMBLOCK-ZINC00128191