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CHEMDIV-ZINC04568885

 MMsINC code: MMs00937914
Type: Neutral
Formula: C28H32N2O
SMILES:   O=C(NC1CCCC1)C(N(Cc1ccccc1)Cc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C28H32N2O/c1-22-16-18-25(19-17-22)27(28(31)29-26-14-8-9-15-26)30(20-23-10-4-2-5-11-23)21-24-12-6-3-7-13-24/h2-7,10-13,16-19,26-27H,8-9,14-15,20-21H2,1H3,(H,29,31)/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.577 g/mol  logS: -6.39454  SlogP: 6.42562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138777  Sterimol/B1: 2.0312  Sterimol/B2: 3.24495  Sterimol/B3: 4.42888
  Sterimol/B4: 12.0572  Sterimol/L: 16.1068 
 
 Surface and Volume Properties
  Accessible surface: 685.733  Positive charged surface: 443.772  Negative charged surface: 241.961  Volume: 437.5
  Hydrophobic surface: 662.772  Hydrophilic surface: 22.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00937915
CHEMDIV-ZINC04568885