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CHEMDIV-ZINC06793039

 MMsINC code: MMs01024318
Type: Neutral
Formula: C23H23N3O4
SMILES:   O1Cc2c(onc2C(=O)N2CCN(CC2)c2cc(OC)ccc2)-c2cc(ccc12)C
InChI:   InChI=1/C23H23N3O4/c1-15-6-7-20-18(12-15)22-19(14-29-20)21(24-30-22)23(27)26-10-8-25(9-11-26)16-4-3-5-17(13-16)28-2/h3-7,12-13H,8-11,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=212.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -5.18714  SlogP: 3.77982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259126  Sterimol/B1: 2.32323  Sterimol/B2: 3.31536  Sterimol/B3: 4.07535
  Sterimol/B4: 7.43297  Sterimol/L: 21.5719 
 
 Surface and Volume Properties
  Accessible surface: 670.494  Positive charged surface: 467.252  Negative charged surface: 203.242  Volume: 378.25
  Hydrophobic surface: 579.549  Hydrophilic surface: 90.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.