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CHEMDIV-ZINC04568892

 MMsINC code: MMs00937916
Type: Neutral
Formula: C28H32N2O2
SMILES:   O(C)c1ccc(cc1)C(N(Cc1ccccc1)Cc1ccccc1)C(=O)NC1CCCC1
InChI:   InChI=1/C28H32N2O2/c1-32-26-18-16-24(17-19-26)27(28(31)29-25-14-8-9-15-25)30(20-22-10-4-2-5-11-22)21-23-12-6-3-7-13-23/h2-7,10-13,16-19,25,27H,8-9,14-15,20-21H2,1H3,(H,29,31)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -5.971  SlogP: 6.1258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147194  Sterimol/B1: 2.55059  Sterimol/B2: 2.92455  Sterimol/B3: 5.26008
  Sterimol/B4: 12.4186  Sterimol/L: 15.9125 
 
 Surface and Volume Properties
  Accessible surface: 706.36  Positive charged surface: 489.826  Negative charged surface: 216.535  Volume: 445.125
  Hydrophobic surface: 678.332  Hydrophilic surface: 28.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00937917
CHEMDIV-ZINC04568892