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CHEMDIV-ZINC06860017

 MMsINC code: MMs01048251
Type: Ionized
Formula: C22H27N4O2+
SMILES:   o1nc(c2c1cccc2)CNC(=O)Nc1ccc(cc1)C[NH+]1CCC(CC1)C
InChI:   InChI=1/C22H26N4O2/c1-16-10-12-26(13-11-16)15-17-6-8-18(9-7-17)24-22(27)23-14-20-19-4-2-3-5-21(19)28-25-20/h2-9,16H,10-15H2,1H3,(H2,23,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -4.95847  SlogP: 3.4971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053543  Sterimol/B1: 3.27446  Sterimol/B2: 3.29374  Sterimol/B3: 3.91602
  Sterimol/B4: 7.72123  Sterimol/L: 18.0142 
 
 Surface and Volume Properties
  Accessible surface: 686.662  Positive charged surface: 467.269  Negative charged surface: 214.673  Volume: 383
  Hydrophobic surface: 557.661  Hydrophilic surface: 129.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01048250
CHEMDIV-ZINC06860017