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CHEMDIV-ZINC07003404

 MMsINC code: MMs01070102
Type: Ionized
Formula: C22H28N5O2+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccccc1
InChI:   InChI=1/C22H27N5O2/c1-16-15-19(22(28)23-9-6-10-26-11-13-29-14-12-26)20-17(2)25-27(21(20)24-16)18-7-4-3-5-8-18/h3-5,7-8,15H,6,9-14H2,1-2H3,(H,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -4.50405  SlogP: 1.07234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284698  Sterimol/B1: 1.969  Sterimol/B2: 3.4579  Sterimol/B3: 3.96626
  Sterimol/B4: 9.1006  Sterimol/L: 21.4524 
 
 Surface and Volume Properties
  Accessible surface: 702.566  Positive charged surface: 497.107  Negative charged surface: 201.467  Volume: 397.125
  Hydrophobic surface: 616.872  Hydrophilic surface: 85.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01070101
CHEMDIV-ZINC07003404