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NCID-ZINC05390233

 MMsINC code: MMs02458240
Type: Neutral
Formula: C23H20N4O2
SMILES:   OC(=O)c1cc2\N=C\c3c(NCCNc4c(\C=N\c2cc1)cccc4)cccc3
InChI:   InChI=1/C23H20N4O2/c28-23(29)16-9-10-21-22(13-16)27-15-18-6-2-4-8-20(18)25-12-11-24-19-7-3-1-5-17(19)14-26-21/h1-10,13-15,24-25H,11-12H2,(H,28,29)/b26-14+,27-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.439 g/mol  logS: -4.94552  SlogP: 4.7234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155948  Sterimol/B1: 2.17889  Sterimol/B2: 3.45057  Sterimol/B3: 5.43911
  Sterimol/B4: 9.25953  Sterimol/L: 15.1069 
 
 Surface and Volume Properties
  Accessible surface: 612.825  Positive charged surface: 376.184  Negative charged surface: 236.641  Volume: 365.875
  Hydrophobic surface: 464.458  Hydrophilic surface: 148.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02458241
NCID-ZINC05390233