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NIH-ZINC06529342

 MMsINC code: MMs02538628
Type: Neutral
Formula: C26H30N4O3
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(CNC(=O)c1cc(OC)ccc1)c1cccnc1
InChI:   InChI=1/C26H30N4O3/c1-32-22-9-5-7-20(17-22)26(31)28-19-24(21-8-6-12-27-18-21)30-15-13-29(14-16-30)23-10-3-4-11-25(23)33-2/h3-12,17-18,24H,13-16,19H2,1-2H3,(H,28,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.551 g/mol  logS: -3.91001  SlogP: 3.4876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764256  Sterimol/B1: 2.87597  Sterimol/B2: 5.03099  Sterimol/B3: 5.36097
  Sterimol/B4: 9.31188  Sterimol/L: 19.3981 
 
 Surface and Volume Properties
  Accessible surface: 763.79  Positive charged surface: 561.515  Negative charged surface: 202.275  Volume: 437.875
  Hydrophobic surface: 681.968  Hydrophilic surface: 81.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02538629
NIH-ZINC06529342