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PUBCHEM-ZINC05115292

 MMsINC code: MMs03203342
Type: Ionized
Formula: C18H21N4O+
SMILES:   O=C(NCC[NH+](C)C)c1c2nc([nH]c2ccc1)-c1ccccc1
InChI:   InChI=1/C18H20N4O/c1-22(2)12-11-19-18(23)14-9-6-10-15-16(14)21-17(20-15)13-7-4-3-5-8-13/h3-10H,11-12H2,1-2H3,(H,19,23)(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.393 g/mol  logS: -4.50987  SlogP: 1.1042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486915  Sterimol/B1: 2.45919  Sterimol/B2: 4.48273  Sterimol/B3: 5.21152
  Sterimol/B4: 7.85734  Sterimol/L: 15.7984 
 
 Surface and Volume Properties
  Accessible surface: 583.184  Positive charged surface: 409.822  Negative charged surface: 173.363  Volume: 314.125
  Hydrophobic surface: 466.923  Hydrophilic surface: 116.261
 
 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:


MMs03203341
PUBCHEM-ZINC05115292