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PUBCHEM-ZINC06614063

 MMsINC code: MMs03819186
Type: Ionized
Formula: C20H23N4+
SMILES:   [NH+]1(CCNCC1)C(c1ncc(cc1)C)c1nc2c(cc1)cccc2
InChI:   InChI=1/C20H22N4/c1-15-6-8-18(22-14-15)20(24-12-10-21-11-13-24)19-9-7-16-4-2-3-5-17(16)23-19/h2-9,14,20-21H,10-13H2,1H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.432 g/mol  logS: -2.71233  SlogP: 1.61122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226832  Sterimol/B1: 2.26493  Sterimol/B2: 3.42452  Sterimol/B3: 5.44866
  Sterimol/B4: 10.4778  Sterimol/L: 13.8552 
 
 Surface and Volume Properties
  Accessible surface: 589.032  Positive charged surface: 421.596  Negative charged surface: 162.245  Volume: 332.875
  Hydrophobic surface: 538.518  Hydrophilic surface: 50.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03819185
PUBCHEM-ZINC06614063