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PUBCHEM-ZINC00740400

 MMsINC code: MMs02735169
Type: Neutral
Formula: C26H30N4O3
SMILES:   O(C)c1cc(nc2c1cccc2)C(=O)N1CCN(CC1)c1ccc(NC(=O)C(C)(C)C)cc1
InChI:   InChI=1/C26H30N4O3/c1-26(2,3)25(32)27-18-9-11-19(12-10-18)29-13-15-30(16-14-29)24(31)22-17-23(33-4)20-7-5-6-8-21(20)28-22/h5-12,17H,13-16H2,1-4H3,(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.551 g/mol  logS: -4.90221  SlogP: 4.1904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596071  Sterimol/B1: 3.78049  Sterimol/B2: 4.08992  Sterimol/B3: 5.14668
  Sterimol/B4: 6.81267  Sterimol/L: 20.7199 
 
 Surface and Volume Properties
  Accessible surface: 754.483  Positive charged surface: 515.4  Negative charged surface: 233.102  Volume: 439.25
  Hydrophobic surface: 611.269  Hydrophilic surface: 143.214
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.