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PUBCHEM-ZINC03697516

 MMsINC code: MMs03047122
Type: Ionized
Formula: C21H28N5+
SMILES:   [NH+]1(CC(CCC1)c1nn(c2NCCCCc12)-c1ccc(cc1)C#N)CC
InChI:   InChI=1/C21H27N5/c1-2-25-13-5-6-17(15-25)20-19-7-3-4-12-23-21(19)26(24-20)18-10-8-16(14-22)9-11-18/h8-11,17,23H,2-7,12-13,15H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8075 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: 0.0868053  Sterimol/B1: 2.38475  Sterimol/B2: 5.41639  Sterimol/B3: 6.22396
  Sterimol/B4: 7.65414  Sterimol/L: 16.3173 
 
 Surface and Volume Properties
  Accessible surface: 643.895  Positive charged surface: 466.98  Negative charged surface: 176.915  Volume: 367.25
  Hydrophobic surface: 495.58  Hydrophilic surface: 148.315
 
 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:


MMs03047121
PUBCHEM-ZINC03697516