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PUBCHEM-ZINC03707374

 MMsINC code: MMs03052119
Type: Ionized
Formula: C18H22N5+
SMILES:   [NH+]1(CCC(CC1)c1nn(c2NCCc12)-c1ccc(cc1)C#N)C
InChI:   InChI=1/C18H21N5/c1-22-10-7-14(8-11-22)17-16-6-9-20-18(16)23(21-17)15-4-2-13(12-19)3-5-15/h2-5,14,20H,6-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.409 g/mol  logS: -2.6697  SlogP: 1.10405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603379  Sterimol/B1: 3.64021  Sterimol/B2: 3.64263  Sterimol/B3: 4.22344
  Sterimol/B4: 7.66503  Sterimol/L: 16.8049 
 
 Surface and Volume Properties
  Accessible surface: 579.831  Positive charged surface: 429.077  Negative charged surface: 150.755  Volume: 317
  Hydrophobic surface: 420.762  Hydrophilic surface: 159.069
 
 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:


MMs03052118
PUBCHEM-ZINC03707374