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CHEMDIV-ZINC04911833

 MMsINC code: MMs00965092
Type: Neutral
Formula: C23H27N3O3
SMILES:   O(C)c1ccccc1Nc1nc2c(cccc2)c(c1)C(=O)NCCCOC(C)C
InChI:   InChI=1/C23H27N3O3/c1-16(2)29-14-8-13-24-23(27)18-15-22(25-19-10-5-4-9-17(18)19)26-20-11-6-7-12-21(20)28-3/h4-7,9-12,15-16H,8,13-14H2,1-3H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.10034  SlogP: 4.5319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266928  Sterimol/B1: 2.21195  Sterimol/B2: 4.71449  Sterimol/B3: 5.82403
  Sterimol/B4: 8.48838  Sterimol/L: 20.3831 
 
 Surface and Volume Properties
  Accessible surface: 728.753  Positive charged surface: 507.406  Negative charged surface: 215.378  Volume: 394.625
  Hydrophobic surface: 605.945  Hydrophilic surface: 122.808
 
 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.