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CHEMDIV-ZINC03643111

 MMsINC code: MMs00913241
Type: Neutral
Formula: C23H33N4+
SMILES:   [nH+]1c2c(n(CCCCC)c1NCc1ccc(N(CC)CC)cc1)cccc2
InChI:   InChI=1/C23H32N4/c1-4-7-10-17-27-22-12-9-8-11-21(22)25-23(27)24-18-19-13-15-20(16-14-19)26(5-2)6-3/h8-9,11-16H,4-7,10,17-18H2,1-3H3,(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.545 g/mol  logS: -5.98155  SlogP: 5.6367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0816421  Sterimol/B1: 2.18018  Sterimol/B2: 4.09181  Sterimol/B3: 4.87561
  Sterimol/B4: 11.5753  Sterimol/L: 18.1962 
 
 Surface and Volume Properties
  Accessible surface: 731.664  Positive charged surface: 532.269  Negative charged surface: 199.395  Volume: 403.125
  Hydrophobic surface: 601.111  Hydrophilic surface: 130.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00913242
CHEMDIV-ZINC03643111