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PUBCHEM-ZINC06079443

 MMsINC code: MMs03532009
Type: Neutral
Formula: C26H31N3O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)C(N1CCCNCC1)c1ncc(cc1)C
InChI:   InChI=1/C26H31N3O2/c1-20-9-11-23(28-18-20)26(29-15-6-13-27-14-16-29)22-10-12-24(25(17-22)30-2)31-19-21-7-4-3-5-8-21/h3-5,7-12,17-18,26-27H,6,13-16,19H2,1-2H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -4.06569  SlogP: 4.72422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151026  Sterimol/B1: 2.13623  Sterimol/B2: 2.3959  Sterimol/B3: 7.83942
  Sterimol/B4: 10.4343  Sterimol/L: 18.1058 
 
 Surface and Volume Properties
  Accessible surface: 735.821  Positive charged surface: 547.951  Negative charged surface: 187.87  Volume: 430.75
  Hydrophobic surface: 691.237  Hydrophilic surface: 44.584
 
 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


MMs03532010
PUBCHEM-ZINC06079443