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PUBCHEM-ZINC00005320

 MMsINC code: MMs02626053
Type: Ionized
Formula: C19H27N2O+
SMILES:   O=C(C)c1c2CC([NH+](CCC)CCC)Cc3c2c([nH]c3)cc1
InChI:   InChI=1/C19H26N2O/c1-4-8-21(9-5-2)15-10-14-12-20-18-7-6-16(13(3)22)17(11-15)19(14)18/h6-7,12,15,20H,4-5,8-11H2,1-3H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.438 g/mol  logS: -3.13741  SlogP: 2.54254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273317  Sterimol/B1: 2.55475  Sterimol/B2: 2.99569  Sterimol/B3: 7.46227
  Sterimol/B4: 8.13634  Sterimol/L: 13.7742 
 
 Surface and Volume Properties
  Accessible surface: 583.617  Positive charged surface: 404.364  Negative charged surface: 174.088  Volume: 326.25
  Hydrophobic surface: 450.479  Hydrophilic surface: 133.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02626052
PUBCHEM-ZINC00005320