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PUBCHEM-ZINC03695107

 MMsINC code: MMs03045582
Type: Ionized
Formula: C21H31N4+
SMILES:   [NH+]1(CCC(CC1)c1nn(c2NCCCCc12)-c1ccc(cc1)CC)C
InChI:   InChI=1/C21H30N4/c1-3-16-7-9-18(10-8-16)25-21-19(6-4-5-13-22-21)20(23-25)17-11-14-24(2)15-12-17/h7-10,17,22H,3-6,11-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.507 g/mol  logS: -3.71145  SlogP: 2.57494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753752  Sterimol/B1: 2.26404  Sterimol/B2: 2.59921  Sterimol/B3: 4.65759
  Sterimol/B4: 9.95336  Sterimol/L: 16.7585 
 
 Surface and Volume Properties
  Accessible surface: 645.679  Positive charged surface: 514.61  Negative charged surface: 131.069  Volume: 366.75
  Hydrophobic surface: 554.772  Hydrophilic surface: 90.907
 
 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:


MMs03045581
PUBCHEM-ZINC03695107