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PUBCHEM-ZINC03695313

 MMsINC code: MMs03045664
Type: Ionized
Formula: C18H25N4+
SMILES:   [NH+]1(CCCCC1c1nn(c2NCCc12)-c1cc(ccc1)C)C
InChI:   InChI=1/C18H24N4/c1-13-6-5-7-14(12-13)22-18-15(9-10-19-18)17(20-22)16-8-3-4-11-21(16)2/h5-7,12,16,19H,3-4,8-11H2,1-2H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.426 g/mol  logS: -3.05843  SlogP: 1.98389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122951  Sterimol/B1: 1.98843  Sterimol/B2: 3.63629  Sterimol/B3: 4.71658
  Sterimol/B4: 9.81821  Sterimol/L: 14.0466 
 
 Surface and Volume Properties
  Accessible surface: 566.172  Positive charged surface: 435.245  Negative charged surface: 130.926  Volume: 315.125
  Hydrophobic surface: 504.369  Hydrophilic surface: 61.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03045663
PUBCHEM-ZINC03695313