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CHEMDIV-ZINC04928866

 MMsINC code: MMs00969151
Type: Neutral
Formula: C23H21N3O5
SMILES:   O=C1N(C(c2c1[nH]nc2C)c1ccc(cc1)C(OC)=O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C23H21N3O5/c1-4-31-23(29)16-9-11-17(12-10-16)26-20(18-13(2)24-25-19(18)21(26)27)14-5-7-15(8-6-14)22(28)30-3/h5-12,20H,4H2,1-3H3,(H,24,25)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=125.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -5.1322  SlogP: 3.52672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121749  Sterimol/B1: 2.75864  Sterimol/B2: 5.26462  Sterimol/B3: 6.49425
  Sterimol/B4: 7.12607  Sterimol/L: 17.2537 
 
 Surface and Volume Properties
  Accessible surface: 694.121  Positive charged surface: 445.735  Negative charged surface: 248.386  Volume: 388.625
  Hydrophobic surface: 491.117  Hydrophilic surface: 203.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.