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NCID-ZINC01620349

 MMsINC code: MMs02268568
Type: Neutral
Formula: C26H24N2O3
SMILES:   Oc1ccccc1C1N(Cc2ccccc2)C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C26H24N2O3/c1-31-26(30)22-15-20-18-11-5-7-13-21(18)27-24(20)25(19-12-6-8-14-23(19)29)28(22)16-17-9-3-2-4-10-17/h2-14,22,25,27,29H,15-16H2,1H3/t22-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.46504  SlogP: 4.92467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278114  Sterimol/B1: 2.1907  Sterimol/B2: 2.30351  Sterimol/B3: 7.4754
  Sterimol/B4: 10.8551  Sterimol/L: 15.9146 
 
 Surface and Volume Properties
  Accessible surface: 656.437  Positive charged surface: 404.603  Negative charged surface: 247.151  Volume: 399
  Hydrophobic surface: 599.787  Hydrophilic surface: 56.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs02268569
NCID-ZINC01620349