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COMGENEX-ZINC06723507

 MMsINC code: MMs01194217
Type: Ionized
Formula: C22H34N5O2+
SMILES:   O1CC[NH+](CC1)CCN(Cc1nccn1Cc1cc(ccc1C)C)C(=O)NCC
InChI:   InChI=1/C22H33N5O2/c1-4-23-22(28)27(10-9-25-11-13-29-14-12-25)17-21-24-7-8-26(21)16-20-15-18(2)5-6-19(20)3/h5-8,15H,4,9-14,16-17H2,1-3H3,(H,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.547 g/mol  logS: -2.80422  SlogP: 1.52764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200695  Sterimol/B1: 2.48511  Sterimol/B2: 4.28877  Sterimol/B3: 5.46879
  Sterimol/B4: 11.8419  Sterimol/L: 15.292 
 
 Surface and Volume Properties
  Accessible surface: 732.636  Positive charged surface: 560.045  Negative charged surface: 172.592  Volume: 418.5
  Hydrophobic surface: 617.99  Hydrophilic surface: 114.646
 
 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:


MMs01194216
COMGENEX-ZINC06723507