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PUBCHEM-ZINC02560261

 MMsINC code: MMs02901049
Type: Ionized
Formula: C23H21N4O2+
SMILES:   O=C1NC(=O)C(=C1c1c2c(n(c1)CCC[NH3+])cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.447 g/mol  logS: -4.70261  SlogP: 2.5882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104631  Sterimol/B1: 2.73764  Sterimol/B2: 4.14029  Sterimol/B3: 4.85955
  Sterimol/B4: 8.07265  Sterimol/L: 14.1092 
 
 Surface and Volume Properties
  Accessible surface: 649.239  Positive charged surface: 418.956  Negative charged surface: 225.795  Volume: 370.75
  Hydrophobic surface: 407.356  Hydrophilic surface: 241.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02901048
PUBCHEM-ZINC02560261