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PEAKDALE-ZINC01737089

 MMsINC code: MMs02614231
Type: Neutral
Formula: C25H24N4O2
SMILES:   O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCCCO)c1)-c1ccccc1
InChI:   InChI=1/C25H24N4O2/c1-31-22-10-8-18(9-11-22)20-14-21(17-26-16-20)23-15-24(27-12-5-13-30)29-25(28-23)19-6-3-2-4-7-19/h2-4,6-11,14-17,30H,5,12-13H2,1H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -6.69415  SlogP: 4.6755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00503693  Sterimol/B1: 2.37481  Sterimol/B2: 2.37827  Sterimol/B3: 5.87419
  Sterimol/B4: 8.42692  Sterimol/L: 21.2217 
 
 Surface and Volume Properties
  Accessible surface: 741.974  Positive charged surface: 479.879  Negative charged surface: 237.931  Volume: 407.75
  Hydrophobic surface: 602.198  Hydrophilic surface: 139.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.