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PUBCHEM-ZINC03697504

 MMsINC code: MMs03047108
Type: Ionized
Formula: C21H28N5+
SMILES:   [NH+]1(CCC(CC1)c1nn(c2NCCCCc12)-c1ccc(cc1)C#N)CC
InChI:   InChI=1/C21H27N5/c1-2-25-13-10-17(11-14-25)20-19-5-3-4-12-23-21(19)26(24-20)18-8-6-16(15-22)7-9-18/h6-9,17,23H,2-5,10-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3899 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: 0.0700847  Sterimol/B1: 3.00676  Sterimol/B2: 4.37653  Sterimol/B3: 6.27032
  Sterimol/B4: 7.86957  Sterimol/L: 16.863 
 
 Surface and Volume Properties
  Accessible surface: 641.731  Positive charged surface: 468.35  Negative charged surface: 173.381  Volume: 367.875
  Hydrophobic surface: 492.713  Hydrophilic surface: 149.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03047107
PUBCHEM-ZINC03697504