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PUBCHEM-ZINC03694528

 MMsINC code: MMs03045375
Type: Ionized
Formula: C22H33N4+
SMILES:   [NH+]1(CCC(CC1)c1nn(c2NCCCCc12)-c1cc(ccc1C)C)CC
InChI:   InChI=1/C22H32N4/c1-4-25-13-10-18(11-14-25)21-19-7-5-6-12-23-22(19)26(24-21)20-15-16(2)8-9-17(20)3/h8-9,15,18,23H,4-7,10-14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.534 g/mol  logS: -3.68391  SlogP: 3.01951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086879  Sterimol/B1: 2.98751  Sterimol/B2: 4.58377  Sterimol/B3: 4.61009
  Sterimol/B4: 8.02328  Sterimol/L: 17.3305 
 
 Surface and Volume Properties
  Accessible surface: 649.481  Positive charged surface: 506.674  Negative charged surface: 142.808  Volume: 381.625
  Hydrophobic surface: 585.487  Hydrophilic surface: 63.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03045374
PUBCHEM-ZINC03694528