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PUBCHEM-ZINC02560261

 MMsINC code: MMs02901048
Type: Neutral
Formula: C23H20N4O2
SMILES:   O=C1NC(=O)C(=C1c1c2c(n(c1)CCCN)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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.439 g/mol  logS: -4.727  SlogP: 3.305  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214178  Sterimol/B1: 3.22141  Sterimol/B2: 3.2851  Sterimol/B3: 5.5017
  Sterimol/B4: 8.92834  Sterimol/L: 12.7667 
 
 Surface and Volume Properties
  Accessible surface: 646.645  Positive charged surface: 396.939  Negative charged surface: 245.451  Volume: 369.125
  Hydrophobic surface: 407.577  Hydrophilic surface: 239.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02901049
PUBCHEM-ZINC02560261