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PUBCHEM-ZINC02000147

 MMsINC code: MMs02842476
Type: Ionized
Formula: C19H25N2O2+
SMILES:   O(CC[NH+](C)C)C1c2cc(OC)ccc2CCc2ncccc12
InChI:   InChI=1/C19H24N2O2/c1-21(2)11-12-23-19-16-5-4-10-20-18(16)9-7-14-6-8-15(22-3)13-17(14)19/h4-6,8,10,13,19H,7,9,11-12H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.421 g/mol  logS: -2.30654  SlogP: 1.53474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172012  Sterimol/B1: 2.68351  Sterimol/B2: 4.20299  Sterimol/B3: 4.5348
  Sterimol/B4: 7.0599  Sterimol/L: 14.7007 
 
 Surface and Volume Properties
  Accessible surface: 556.812  Positive charged surface: 459.735  Negative charged surface: 97.0772  Volume: 329
  Hydrophobic surface: 490.771  Hydrophilic surface: 66.041
 
 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:


MMs02842475
PUBCHEM-ZINC02000147