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CHEMDIV-ZINC06943310

 MMsINC code: MMs01066972
Type: Ionized
Formula: C22H33N4O+
SMILES:   O=C(NCCC(C)C)c1cnn(c1C1CC[NH2+]CC1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C22H32N4O/c1-15(2)7-12-24-22(27)20-14-25-26(19-6-5-16(3)17(4)13-19)21(20)18-8-10-23-11-9-18/h5-6,13-15,18,23H,7-12H2,1-4H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.533 g/mol  logS: -4.54962  SlogP: 2.70584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519024  Sterimol/B1: 2.71049  Sterimol/B2: 4.46131  Sterimol/B3: 4.84664
  Sterimol/B4: 6.69223  Sterimol/L: 19.5768 
 
 Surface and Volume Properties
  Accessible surface: 693.471  Positive charged surface: 523.96  Negative charged surface: 169.511  Volume: 395.75
  Hydrophobic surface: 581.491  Hydrophilic surface: 111.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01066971
CHEMDIV-ZINC06943310