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CHEMDIV-ZINC04192628

 MMsINC code: MMs00931829
Type: Neutral
Formula: C23H27N3O3
SMILES:   O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)NCCCOC(C)C
InChI:   InChI=1/C23H27N3O3/c1-16(2)29-14-8-13-24-23(27)19-15-25-22(18-10-5-4-9-17(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)=120.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -5.13154  SlogP: 4.5319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257676  Sterimol/B1: 2.60614  Sterimol/B2: 4.2847  Sterimol/B3: 4.31895
  Sterimol/B4: 9.31096  Sterimol/L: 21.1041 
 
 Surface and Volume Properties
  Accessible surface: 723.534  Positive charged surface: 509.018  Negative charged surface: 203.377  Volume: 391.625
  Hydrophobic surface: 617.193  Hydrophilic surface: 106.341
 
 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.