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PUBCHEM-ZINC03707385

 MMsINC code: MMs03052127
Type: Ionized
Formula: C19H24N5+
SMILES:   [NH+]1(CC(CCC1)c1nn(c2NCCc12)-c1ccc(cc1)C#N)CC
InChI:   InChI=1/C19H23N5/c1-2-23-11-3-4-15(13-23)18-17-9-10-21-19(17)24(22-18)16-7-5-14(12-20)6-8-16/h5-8,15,21H,2-4,9-11,13H2,1H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.436 g/mol  logS: -2.99691  SlogP: 1.49415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860742  Sterimol/B1: 2.33262  Sterimol/B2: 4.64241  Sterimol/B3: 5.78304
  Sterimol/B4: 7.54523  Sterimol/L: 16.9031 
 
 Surface and Volume Properties
  Accessible surface: 611.538  Positive charged surface: 432.549  Negative charged surface: 178.989  Volume: 332.875
  Hydrophobic surface: 453.613  Hydrophilic surface: 157.925
 
 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:


MMs03052126
PUBCHEM-ZINC03707385