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PUBCHEM-ZINC04755723

 MMsINC code: MMs03166502
Type: Neutral
Formula: C24H24N4O
SMILES:   O=C(NCCc1ncccc1)CC(c1ccccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C24H24N4O/c1-18-8-7-15-28-22(17-27-24(18)28)21(19-9-3-2-4-10-19)16-23(29)26-14-12-20-11-5-6-13-25-20/h2-11,13,15,17,21H,12,14,16H2,1H3,(H,26,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -3.24172  SlogP: 4.04657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723631  Sterimol/B1: 2.56971  Sterimol/B2: 3.26758  Sterimol/B3: 5.59142
  Sterimol/B4: 8.56391  Sterimol/L: 20.4406 
 
 Surface and Volume Properties
  Accessible surface: 694.473  Positive charged surface: 453.638  Negative charged surface: 240.834  Volume: 389.875
  Hydrophobic surface: 637.327  Hydrophilic surface: 57.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.