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NCID-ZINC06010350

 MMsINC code: MMs02517141
Type: Neutral
Formula: C26H24N2O5
SMILES:   O=C1N(C(c2c1ccnc2)(C(C(OCC)=O)C(OCC)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H24N2O5/c1-3-32-24(30)22(25(31)33-4-2)26(18-11-7-5-8-12-18)21-17-27-16-15-20(21)23(29)28(26)19-13-9-6-10-14-19/h5-17,22H,3-4H2,1-2H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.487 g/mol  logS: -5.10828  SlogP: 4.0395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.478689  Sterimol/B1: 2.55435  Sterimol/B2: 4.07495  Sterimol/B3: 7.17519
  Sterimol/B4: 11.2385  Sterimol/L: 14.7206 
 
 Surface and Volume Properties
  Accessible surface: 659.498  Positive charged surface: 432.604  Negative charged surface: 226.894  Volume: 417.5
  Hydrophobic surface: 553.947  Hydrophilic surface: 105.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.