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CHEMBLOCK-ZINC04653538

 MMsINC code: MMs00567818
Type: Neutral
Formula: C27H21N3O2
SMILES:   O=C1N(c2c(cccc2)C1(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2)C(=
O)CC
InChI:   InChI=1/C27H21N3O2/c1-2-25(31)30-24-14-8-5-11-19(24)27(26(30)32,20-15-28-22-12-6-3-9-17(20)22)21-16-29-23-13-7-4-10-18(21)23/h3-16,28-29H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.484 g/mol  logS: -6.12601  SlogP: 5.2668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.520351  Sterimol/B1: 2.41907  Sterimol/B2: 2.53983  Sterimol/B3: 9.14896
  Sterimol/B4: 10.4697  Sterimol/L: 13.2465 
 
 Surface and Volume Properties
  Accessible surface: 647.365  Positive charged surface: 372.522  Negative charged surface: 270.783  Volume: 397.125
  Hydrophobic surface: 517.423  Hydrophilic surface: 129.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.