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PUBCHEM-ZINC03738847

 MMsINC code: MMs03065534
Type: Ionized
Formula: C21H21N4O+
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1nc2c(nc1)cccc2
InChI:   InChI=1/C21H20N4O/c1-2-26-13-7-8-16-15(11-13)14-9-10-22-21(20(14)25-16)19-12-23-17-5-3-4-6-18(17)24-19/h3-8,11-12,21-22,25H,2,9-10H2,1H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.426 g/mol  logS: -3.32529  SlogP: 2.81417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373102  Sterimol/B1: 3.00749  Sterimol/B2: 3.54557  Sterimol/B3: 3.64819
  Sterimol/B4: 6.52247  Sterimol/L: 19.8823 
 
 Surface and Volume Properties
  Accessible surface: 628.034  Positive charged surface: 436.696  Negative charged surface: 185.889  Volume: 343.5
  Hydrophobic surface: 502.572  Hydrophilic surface: 125.462
 
 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:


MMs03065533
PUBCHEM-ZINC03738847