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COMGENEX-ZINC06723948

 MMsINC code: MMs01194690
Type: Ionized
Formula: C22H34N5O2+
SMILES:   O1CC[NH+](CC1)CCN(Cc1nccn1Cc1cc(ccc1)C)C(=O)NCCC
InChI:   InChI=1/C22H33N5O2/c1-3-7-24-22(28)27(11-10-25-12-14-29-15-13-25)18-21-23-8-9-26(21)17-20-6-4-5-19(2)16-20/h4-6,8-9,16H,3,7,10-15,17-18H2,1-2H3,(H,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.547 g/mol  logS: -2.53207  SlogP: 1.60932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196697  Sterimol/B1: 2.59103  Sterimol/B2: 4.54493  Sterimol/B3: 6.23375
  Sterimol/B4: 9.05651  Sterimol/L: 15.4087 
 
 Surface and Volume Properties
  Accessible surface: 704.839  Positive charged surface: 546.961  Negative charged surface: 157.877  Volume: 417.875
  Hydrophobic surface: 596.872  Hydrophilic surface: 107.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01194689
COMGENEX-ZINC06723948