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CHEMDIV-ZINC04685950

 MMsINC code: MMs00941927
Type: Ionized
Formula: C22H33N4O2+
SMILES:   o1c2c(nc1N1CCC(CC1)C(=O)NCCC[NH+]1CCCCC1C)cccc2
InChI:   InChI=1/C22H32N4O2/c1-17-7-4-5-13-25(17)14-6-12-23-21(27)18-10-15-26(16-11-18)22-24-19-8-2-3-9-20(19)28-22/h2-3,8-9,17-18H,4-7,10-16H2,1H3,(H,23,27)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.532 g/mol  logS: -4.1821  SlogP: 2.0078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559876  Sterimol/B1: 2.28041  Sterimol/B2: 4.11501  Sterimol/B3: 5.45
  Sterimol/B4: 5.89213  Sterimol/L: 20.0992 
 
 Surface and Volume Properties
  Accessible surface: 716.563  Positive charged surface: 554.797  Negative charged surface: 161.766  Volume: 397.625
  Hydrophobic surface: 594.465  Hydrophilic surface: 122.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00941926
CHEMDIV-ZINC04685950