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PUBCHEM-ZINC03694411

 MMsINC code: MMs03045322
Type: Ionized
Formula: C21H31N4+
SMILES:   [NH+]1(CCC(CC1)c1nn(c2NCCCCc12)-c1cc(ccc1)C)CC
InChI:   InChI=1/C21H30N4/c1-3-24-13-10-17(11-14-24)20-19-9-4-5-12-22-21(19)25(23-20)18-8-6-7-16(2)15-18/h6-8,15,17,22H,3-5,9-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.507 g/mol  logS: -3.52344  SlogP: 2.71109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773088  Sterimol/B1: 2.37269  Sterimol/B2: 4.86192  Sterimol/B3: 5.99034
  Sterimol/B4: 7.94063  Sterimol/L: 16.3511 
 
 Surface and Volume Properties
  Accessible surface: 638.396  Positive charged surface: 491.326  Negative charged surface: 147.07  Volume: 365.875
  Hydrophobic surface: 571.051  Hydrophilic surface: 67.345
 
 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:


MMs03045321
PUBCHEM-ZINC03694411