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CHEMBLOCK-ZINC01097594

 MMsINC code: MMs00516211
Type: Neutral
Formula: C27H26N2O4
SMILES:   O(Cc1ccccc1)c1cc2c([nH]c(C)c2CCNC(=O)c2ccc(cc2)C(OC)=O)cc1
InChI:   InChI=1/C27H26N2O4/c1-18-23(14-15-28-26(30)20-8-10-21(11-9-20)27(31)32-2)24-16-22(12-13-25(24)29-18)33-17-19-6-4-3-5-7-19/h3-13,16,29H,14-15,17H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.515 g/mol  logS: -6.16368  SlogP: 5.08079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482486  Sterimol/B1: 2.33538  Sterimol/B2: 3.44385  Sterimol/B3: 4.98406
  Sterimol/B4: 12.7905  Sterimol/L: 20.9004 
 
 Surface and Volume Properties
  Accessible surface: 801.658  Positive charged surface: 494.103  Negative charged surface: 302.56  Volume: 431.5
  Hydrophobic surface: 678.775  Hydrophilic surface: 122.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.