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NCID-ZINC05808525

 MMsINC code: MMs02498579
Type: Neutral
Formula: C25H22N4O
SMILES:   O=C(NCCN(C)C)c1c2nc3c4c(c5c(c3nc2ccc1)cccc5)cccc4
InChI:   InChI=1/C25H22N4O/c1-29(2)15-14-26-25(30)20-12-7-13-21-22(20)28-24-19-11-6-4-9-17(19)16-8-3-5-10-18(16)23(24)27-21/h3-13H,14-15H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.478 g/mol  logS: -6.29934  SlogP: 4.3808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103246  Sterimol/B1: 2.43549  Sterimol/B2: 3.81699  Sterimol/B3: 6.09658
  Sterimol/B4: 6.91434  Sterimol/L: 20.0209 
 
 Surface and Volume Properties
  Accessible surface: 680.623  Positive charged surface: 437.832  Negative charged surface: 218.929  Volume: 388.5
  Hydrophobic surface: 605.661  Hydrophilic surface: 74.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02498580
NCID-ZINC05808525