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CHEMDIV-ZINC04909620

 MMsINC code: MMs00964047
Type: Neutral
Formula: C23H25N3O3
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCCOC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H25N3O3/c1-26-21(18-14-25-19-11-6-5-8-15(18)19)20(22(27)24-12-7-13-29-2)16-9-3-4-10-17(16)23(26)28/h3-6,8-11,14,20-21,25H,7,12-13H2,1-2H3,(H,24,27)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.05823  SlogP: 3.3266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863402  Sterimol/B1: 2.51363  Sterimol/B2: 5.55052  Sterimol/B3: 6.8238
  Sterimol/B4: 7.67362  Sterimol/L: 17.6285 
 
 Surface and Volume Properties
  Accessible surface: 661.968  Positive charged surface: 455.413  Negative charged surface: 204.059  Volume: 379.25
  Hydrophobic surface: 564.096  Hydrophilic surface: 97.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.