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PUBCHEM-ZINC03738858

 MMsINC code: MMs03065552
Type: Ionized
Formula: C21H21N4+
SMILES:   [NH2+]1CCc2c([nH]c3c2c(cc(c3)C)C)C1c1nc2c(nc1)cccc2
InChI:   InChI=1/C21H20N4/c1-12-9-13(2)19-14-7-8-22-21(20(14)25-17(19)10-12)18-11-23-15-5-3-4-6-16(15)24-18/h3-6,9-11,21-22,25H,7-8H2,1-2H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.427 g/mol  logS: -3.89554  SlogP: 3.03231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595333  Sterimol/B1: 2.1365  Sterimol/B2: 2.97796  Sterimol/B3: 4.10157
  Sterimol/B4: 9.19475  Sterimol/L: 16.6189 
 
 Surface and Volume Properties
  Accessible surface: 596.039  Positive charged surface: 399.784  Negative charged surface: 191.107  Volume: 331.5
  Hydrophobic surface: 498.617  Hydrophilic surface: 97.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03065551
PUBCHEM-ZINC03738858