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PUBCHEM-ZINC02974787

 MMsINC code: MMs02970807
Type: Neutral
Formula: C24H26N4O3
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3NCC(OC)OC)-c2ccccc2)cc1
InChI:   InChI=1/C24H26N4O3/c1-4-31-19-12-10-18(11-13-19)28-15-20(17-8-6-5-7-9-17)22-23(26-16-27-24(22)28)25-14-21(29-2)30-3/h5-13,15-16,21H,4,14H2,1-3H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.497 g/mol  logS: -6.61027  SlogP: 4.517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401898  Sterimol/B1: 3.942  Sterimol/B2: 3.99621  Sterimol/B3: 5.43826
  Sterimol/B4: 6.12242  Sterimol/L: 20.2015 
 
 Surface and Volume Properties
  Accessible surface: 708.987  Positive charged surface: 519.514  Negative charged surface: 184.417  Volume: 410.625
  Hydrophobic surface: 600.354  Hydrophilic surface: 108.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.