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PUBCHEM-ZINC06294775

 MMsINC code: MMs03663235
Type: Neutral
Formula: C22H26N4O4
SMILES:   o1cnc(C(=O)N2CCC(CC2)c2nccn2COCCOC)c1-c1ccccc1
InChI:   InChI=1/C22H26N4O4/c1-28-13-14-29-16-26-12-9-23-21(26)18-7-10-25(11-8-18)22(27)19-20(30-15-24-19)17-5-3-2-4-6-17/h2-6,9,12,15,18H,7-8,10-11,13-14,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -3.36479  SlogP: 3.4448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741009  Sterimol/B1: 2.48504  Sterimol/B2: 5.01063  Sterimol/B3: 5.90577
  Sterimol/B4: 5.9873  Sterimol/L: 19.0542 
 
 Surface and Volume Properties
  Accessible surface: 708.914  Positive charged surface: 541.883  Negative charged surface: 167.031  Volume: 397.125
  Hydrophobic surface: 574.186  Hydrophilic surface: 134.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.