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PUBCHEM-ZINC00002303

 MMsINC code: MMs02625595
Type: Ionized
Formula: C19H22FN4+
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1NC1CC[NH2+]CC1)cccc2
InChI:   InChI=1/C19H21FN4/c20-15-7-5-14(6-8-15)13-24-18-4-2-1-3-17(18)23-19(24)22-16-9-11-21-12-10-16/h1-8,16,21H,9-13H2,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.411 g/mol  logS: -4.4546  SlogP: 2.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130355  Sterimol/B1: 2.3936  Sterimol/B2: 3.08064  Sterimol/B3: 4.70114
  Sterimol/B4: 10.0812  Sterimol/L: 13.8169 
 
 Surface and Volume Properties
  Accessible surface: 573.464  Positive charged surface: 388.553  Negative charged surface: 184.911  Volume: 322.5
  Hydrophobic surface: 482.467  Hydrophilic surface: 90.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02625594
PUBCHEM-ZINC00002303