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PUBCHEM-ZINC06424635

 MMsINC code: MMs03724289
Type: Neutral
Formula: C23H24N4O
SMILES:   O=C(Nc1cc2c(CNCC2CC)cc1)c1cc2c(cc(cc2)C(N)=N)cc1
InChI:   InChI=1/C23H24N4O/c1-2-14-12-26-13-19-7-8-20(11-21(14)19)27-23(28)18-6-4-15-9-17(22(24)25)5-3-16(15)10-18/h3-11,14,26H,2,12-13H2,1H3,(H3,24,25)(H,27,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.472 g/mol  logS: -6.32699  SlogP: 4.23937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137996  Sterimol/B1: 2.44359  Sterimol/B2: 2.72263  Sterimol/B3: 3.18311
  Sterimol/B4: 7.97986  Sterimol/L: 20.3568 
 
 Surface and Volume Properties
  Accessible surface: 655.349  Positive charged surface: 405.814  Negative charged surface: 237.493  Volume: 368.625
  Hydrophobic surface: 444.383  Hydrophilic surface: 210.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03724290
PUBCHEM-ZINC06424635