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PUBCHEM-ZINC03697049

 MMsINC code: MMs03046711
Type: Ionized
Formula: C21H28N5+
SMILES:   [NH+]1(CC(CCC1)c1nn(c2NCCCCc12)-c1ccccc1C#N)CC
InChI:   InChI=1/C21H27N5/c1-2-25-13-7-9-17(15-25)20-18-10-5-6-12-23-21(18)26(24-20)19-11-4-3-8-16(19)14-22/h3-4,8,11,17,23H,2,5-7,9-10,12-13,15H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.49 g/mol  logS: -3.40045  SlogP: 2.27435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102876  Sterimol/B1: 2.33358  Sterimol/B2: 5.52874  Sterimol/B3: 5.90266
  Sterimol/B4: 6.81791  Sterimol/L: 15.2205 
 
 Surface and Volume Properties
  Accessible surface: 622.779  Positive charged surface: 462.488  Negative charged surface: 160.291  Volume: 367.625
  Hydrophobic surface: 510.719  Hydrophilic surface: 112.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03046710
PUBCHEM-ZINC03697049