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CHEMDIV-ZINC01447757

 MMsINC code: MMs00865983
Type: Neutral
Formula: C24H26N4O2
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3NC(COC)C)-c2ccccc2)cc1
InChI:   InChI=1/C24H26N4O2/c1-4-30-20-12-10-19(11-13-20)28-14-21(18-8-6-5-7-9-18)22-23(25-16-26-24(22)28)27-17(2)15-29-3/h5-14,16-17H,4,15H2,1-3H3,(H,25,26,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -6.91411  SlogP: 4.933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037462  Sterimol/B1: 3.05489  Sterimol/B2: 3.82062  Sterimol/B3: 5.36768
  Sterimol/B4: 6.33097  Sterimol/L: 20.486 
 
 Surface and Volume Properties
  Accessible surface: 694.155  Positive charged surface: 496.606  Negative charged surface: 192.894  Volume: 405.5
  Hydrophobic surface: 585.748  Hydrophilic surface: 108.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.