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CHEMBLOCK-ZINC00714825

 MMsINC code: MMs00507727
Type: Neutral
Formula: C27H21NO3
SMILES:   O=C1N(c2ccccc2C)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(=O)C
InChI:   InChI=1/C27H21NO3/c1-15-9-3-8-14-21(15)28-25(30)23-22-17-10-4-6-12-19(17)27(16(2)29,24(23)26(28)31)20-13-7-5-11-18(20)22/h3-14,22-24H,1-2H3/t22-,23-,24+,27+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.469 g/mol  logS: -5.55649  SlogP: 4.13482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243403  Sterimol/B1: 2.13849  Sterimol/B2: 4.17052  Sterimol/B3: 5.61407
  Sterimol/B4: 8.36881  Sterimol/L: 15.7028 
 
 Surface and Volume Properties
  Accessible surface: 595.521  Positive charged surface: 322.162  Negative charged surface: 273.359  Volume: 382.75
  Hydrophobic surface: 530.563  Hydrophilic surface: 64.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.