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NCID-ZINC01680967

 MMsINC code: MMs02314965
Type: Neutral
Formula: C24H28N2O2
SMILES:   Oc1cc(CNC(C)c2ccccc2)c(O)cc1CNC(C)c1ccccc1
InChI:   InChI=1/C24H28N2O2/c1-17(19-9-5-3-6-10-19)25-15-21-13-24(28)22(14-23(21)27)16-26-18(2)20-11-7-4-8-12-20/h3-14,17-18,25-28H,15-16H2,1-2H3/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.5 g/mol  logS: -4.3322  SlogP: 5.5232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071903  Sterimol/B1: 2.21285  Sterimol/B2: 3.48581  Sterimol/B3: 6.21225
  Sterimol/B4: 7.07739  Sterimol/L: 18.4407 
 
 Surface and Volume Properties
  Accessible surface: 709.829  Positive charged surface: 434.991  Negative charged surface: 274.838  Volume: 393
  Hydrophobic surface: 572.115  Hydrophilic surface: 137.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02314966
NCID-ZINC01680967