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COMGENEX-ZINC06688924

 MMsINC code: MMs01183989
Type: Ionized
Formula: C21H31N4O2+
SMILES:   O1CC[NH+](CC1)CCN(Cc1nccn1Cc1ccc(cc1)C)C(=O)CC
InChI:   InChI=1/C21H30N4O2/c1-3-21(26)25(11-10-23-12-14-27-15-13-23)17-20-22-8-9-24(20)16-19-6-4-18(2)5-7-19/h4-9H,3,10-17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.505 g/mol  logS: -2.371  SlogP: 1.42632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170457  Sterimol/B1: 2.21041  Sterimol/B2: 2.64053  Sterimol/B3: 6.96221
  Sterimol/B4: 10.5385  Sterimol/L: 17.0551 
 
 Surface and Volume Properties
  Accessible surface: 684.312  Positive charged surface: 523.931  Negative charged surface: 160.381  Volume: 390.25
  Hydrophobic surface: 571.874  Hydrophilic surface: 112.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01183988
COMGENEX-ZINC06688924