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PUBCHEM-ZINC06246848

 MMsINC code: MMs03636533
Type: Neutral
Formula: C26H31N3O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OCC)C(N1CCNCC1)c1ncc(cc1)C
InChI:   InChI=1/C26H31N3O2/c1-3-30-25-17-22(10-12-24(25)31-19-21-7-5-4-6-8-21)26(29-15-13-27-14-16-29)23-11-9-20(2)18-28-23/h4-12,17-18,26-27H,3,13-16,19H2,1-2H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -4.19113  SlogP: 4.72422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225615  Sterimol/B1: 2.45249  Sterimol/B2: 5.60819  Sterimol/B3: 7.13855
  Sterimol/B4: 8.95676  Sterimol/L: 17.9334 
 
 Surface and Volume Properties
  Accessible surface: 761.875  Positive charged surface: 556.451  Negative charged surface: 205.424  Volume: 430.5
  Hydrophobic surface: 693.065  Hydrophilic surface: 68.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03636534
PUBCHEM-ZINC06246848