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PUBCHEM-ZINC03696144

 MMsINC code: MMs03046178
Type: Ionized
Formula: C24H27N2O+
SMILES:   O(Cc1ccccc1)c1cc2c(cc1)C([NH2+]CC2)c1ccc(N(C)C)cc1
InChI:   InChI=1/C24H26N2O/c1-26(2)21-10-8-19(9-11-21)24-23-13-12-22(16-20(23)14-15-25-24)27-17-18-6-4-3-5-7-18/h3-13,16,24-25H,14-15,17H2,1-2H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.493 g/mol  logS: -4.79845  SlogP: 3.90237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676313  Sterimol/B1: 2.80545  Sterimol/B2: 3.06462  Sterimol/B3: 4.70492
  Sterimol/B4: 8.77572  Sterimol/L: 19.842 
 
 Surface and Volume Properties
  Accessible surface: 677.892  Positive charged surface: 493.927  Negative charged surface: 183.964  Volume: 383
  Hydrophobic surface: 633.877  Hydrophilic surface: 44.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03046177
PUBCHEM-ZINC03696144