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CHEMDIV-ZINC02714354

 MMsINC code: MMs00885343
Type: Neutral
Formula: C23H24N4O2
SMILES:   O(CCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(cc1)C)CCO
InChI:   InChI=1/C23H24N4O2/c1-17-7-9-19(10-8-17)27-15-20(18-5-3-2-4-6-18)21-22(25-16-26-23(21)27)24-11-13-29-14-12-28/h2-10,15-16,28H,11-14H2,1H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -6.48069  SlogP: 3.81672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656861  Sterimol/B1: 4.15319  Sterimol/B2: 4.42737  Sterimol/B3: 5.57458
  Sterimol/B4: 6.02124  Sterimol/L: 18.6999 
 
 Surface and Volume Properties
  Accessible surface: 672.89  Positive charged surface: 460.999  Negative charged surface: 206.716  Volume: 385.125
  Hydrophobic surface: 545.202  Hydrophilic surface: 127.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.