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PUBCHEM-ZINC06026686

 MMsINC code: MMs03501590
Type: Ionized
Formula: C20H21N2O+
SMILES:   O(CC)c1cc2c(cc1)C([NH2+]CC2)c1cc2c(cc1)cncc2
InChI:   InChI=1/C20H20N2O/c1-2-23-18-5-6-19-15(12-18)8-10-22-20(19)16-3-4-17-13-21-9-7-14(17)11-16/h3-7,9,11-13,20,22H,2,8,10H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.401 g/mol  logS: -4.05009  SlogP: 2.93787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083535  Sterimol/B1: 2.49826  Sterimol/B2: 3.79242  Sterimol/B3: 4.15978
  Sterimol/B4: 8.19485  Sterimol/L: 16.9638 
 
 Surface and Volume Properties
  Accessible surface: 578.191  Positive charged surface: 419.368  Negative charged surface: 147.638  Volume: 315
  Hydrophobic surface: 492.339  Hydrophilic surface: 85.852
 
 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:


MMs03501589
PUBCHEM-ZINC06026686