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PUBCHEM-ZINC06117626

 MMsINC code: MMs03546642
Type: Ionized
Formula: C18H21N4O2+
SMILES:   OCC[NH2+]CCNC(=O)c1c2nc3c(cccc3)c(N)c2ccc1
InChI:   InChI=1/C18H20N4O2/c19-16-12-4-1-2-7-15(12)22-17-13(16)5-3-6-14(17)18(24)21-9-8-20-10-11-23/h1-7,20,23H,8-11H2,(H2,19,22)(H,21,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.392 g/mol  logS: -3.22712  SlogP: 0.2557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028254  Sterimol/B1: 2.59764  Sterimol/B2: 3.23964  Sterimol/B3: 3.4958
  Sterimol/B4: 9.80099  Sterimol/L: 16.325 
 
 Surface and Volume Properties
  Accessible surface: 582.977  Positive charged surface: 406.074  Negative charged surface: 167.068  Volume: 316.625
  Hydrophobic surface: 407.713  Hydrophilic surface: 175.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03546641
PUBCHEM-ZINC06117626