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IBS-ZINC01461570

 MMsINC code: MMs01769471
Type: Neutral
Formula: C24H23N5
SMILES:   n1c(c2CCCCc2nc1Nc1nc(c2c(n1)cc(cc2)C)C)-c1ccccc1
InChI:   InChI=1/C24H23N5/c1-15-12-13-18-16(2)25-23(27-21(18)14-15)29-24-26-20-11-7-6-10-19(20)22(28-24)17-8-4-3-5-9-17/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3,(H,25,26,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.483 g/mol  logS: -8.13238  SlogP: 5.32598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023172  Sterimol/B1: 2.90243  Sterimol/B2: 3.12415  Sterimol/B3: 4.173
  Sterimol/B4: 8.1335  Sterimol/L: 17.9855 
 
 Surface and Volume Properties
  Accessible surface: 631.748  Positive charged surface: 417.499  Negative charged surface: 209.036  Volume: 380.75
  Hydrophobic surface: 542.846  Hydrophilic surface: 88.902
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.