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CHEMDIV-ZINC01447731

 MMsINC code: MMs00865969
Type: Neutral
Formula: C24H26N4O2
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3NC(CC)CO)-c2ccccc2)cc1
InChI:   InChI=1/C24H26N4O2/c1-3-18(15-29)27-23-22-21(17-8-6-5-7-9-17)14-28(24(22)26-16-25-23)19-10-12-20(13-11-19)30-4-2/h5-14,16,18,29H,3-4,15H2,1-2H3,(H,25,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -6.7707  SlogP: 4.669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611134  Sterimol/B1: 2.1138  Sterimol/B2: 4.58785  Sterimol/B3: 6.41952
  Sterimol/B4: 6.94004  Sterimol/L: 18.8655 
 
 Surface and Volume Properties
  Accessible surface: 699.331  Positive charged surface: 476.755  Negative charged surface: 217.712  Volume: 402.875
  Hydrophobic surface: 549.018  Hydrophilic surface: 150.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.