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CHEMDIV-ZINC02714678

 MMsINC code: MMs00885383
Type: Neutral
Formula: C23H24N4O2
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3NCCCOC)-c2ccccc2)cc1
InChI:   InChI=1/C23H24N4O2/c1-28-14-6-13-24-22-21-20(17-7-4-3-5-8-17)15-27(23(21)26-16-25-22)18-9-11-19(29-2)12-10-18/h3-5,7-12,15-16H,6,13-14H2,1-2H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -6.46146  SlogP: 4.5445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030545  Sterimol/B1: 3.16965  Sterimol/B2: 3.5571  Sterimol/B3: 3.78534
  Sterimol/B4: 8.1309  Sterimol/L: 21.6277 
 
 Surface and Volume Properties
  Accessible surface: 690.046  Positive charged surface: 510.636  Negative charged surface: 174.125  Volume: 386.375
  Hydrophobic surface: 602.369  Hydrophilic surface: 87.677
 
 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.