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PUBCHEM-ZINC00697976

 MMsINC code: MMs02730330
Type: Neutral
Formula: C26H31N5O
SMILES:   O=C(Nc1ccccc1)N1CCN(CC1)c1nc(nc(CC)c1Cc1ccc(cc1)C)C
InChI:   InChI=1/C26H31N5O/c1-4-24-23(18-21-12-10-19(2)11-13-21)25(28-20(3)27-24)30-14-16-31(17-15-30)26(32)29-22-8-6-5-7-9-22/h5-13H,4,14-18H2,1-3H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.568 g/mol  logS: -5.19121  SlogP: 4.60068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104503  Sterimol/B1: 2.2895  Sterimol/B2: 3.35298  Sterimol/B3: 6.85197
  Sterimol/B4: 10.1775  Sterimol/L: 18.5975 
 
 Surface and Volume Properties
  Accessible surface: 735.096  Positive charged surface: 494.416  Negative charged surface: 240.68  Volume: 439.125
  Hydrophobic surface: 651.312  Hydrophilic surface: 83.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.