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ENAMINE-ZINC02645868

 MMsINC code: MMs01272094
Type: Neutral
Formula: C23H26N2O2
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC(O)CNCc1ncccc1
InChI:   InChI=1/C23H26N2O2/c1-18-9-5-6-13-22(18)23(19-10-3-2-4-11-19)27-17-21(26)16-24-15-20-12-7-8-14-25-20/h2-14,21,23-24,26H,15-17H2,1H3/t21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -3.96998  SlogP: 4.00862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841351  Sterimol/B1: 2.26534  Sterimol/B2: 4.76892  Sterimol/B3: 6.34898
  Sterimol/B4: 6.87915  Sterimol/L: 17.9358 
 
 Surface and Volume Properties
  Accessible surface: 683.002  Positive charged surface: 444.665  Negative charged surface: 238.337  Volume: 375
  Hydrophobic surface: 619.318  Hydrophilic surface: 63.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01272095
ENAMINE-ZINC02645868