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CHEMDIV-ZINC04901128

MMsINC code: MMs00962109

Type: Neutral
Formula: C22H26N4O2
SMILES:   O(C)c1ccc(cc1)Cn1c2ncccc2nc1CCC(=O)NC1CCCC1
InChI:   InChI=1/C22H26N4O2/c1-28-18-10-8-16(9-11-18)15-26-20(25-19-7-4-14-23-22(19)26)12-13-21(27)24-17-5-2-3-6-17/h4,7-11,14,17H,2-3,5-6,12-13,15H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -4.37305  SlogP: 3.74597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663566  Sterimol/B1: 2.26001  Sterimol/B2: 2.79224  Sterimol/B3: 4.74588
  Sterimol/B4: 12.0524  Sterimol/L: 16.9448 
 
 Surface and Volume Properties
  Accessible surface: 684.741  Positive charged surface: 498.975  Negative charged surface: 185.766  Volume: 376.5
  Hydrophobic surface: 599.631  Hydrophilic surface: 85.11
 
 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.