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COMGENEX-ZINC04711582

 MMsINC code: MMs01154324
Type: Neutral
Formula: C27H34N2O2
SMILES:   O(C(=O)c1ccccc1CN(Cc1n(ccc1)Cc1ccc(cc1)C)C(C(C)C)C)C
InChI:   InChI=1/C27H34N2O2/c1-20(2)22(4)29(18-24-9-6-7-11-26(24)27(30)31-5)19-25-10-8-16-28(25)17-23-14-12-21(3)13-15-23/h6-16,20,22H,17-19H2,1-5H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.581 g/mol  logS: -5.19589  SlogP: 6.47732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256686  Sterimol/B1: 4.25863  Sterimol/B2: 5.5761  Sterimol/B3: 5.9101
  Sterimol/B4: 6.46835  Sterimol/L: 16.0498 
 
 Surface and Volume Properties
  Accessible surface: 665.803  Positive charged surface: 449.887  Negative charged surface: 215.916  Volume: 443.125
  Hydrophobic surface: 584.19  Hydrophilic surface: 81.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01154325
COMGENEX-ZINC04711582