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ASINEX-ZINC00852714

 MMsINC code: MMs00193299
Type: Neutral
Formula: C26H19NO3
SMILES:   O=C1N(c2ccccc2C)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C=O
InChI:   InChI=1/C26H19NO3/c1-15-8-2-7-13-20(15)27-24(29)22-21-16-9-3-5-11-18(16)26(14-28,23(22)25(27)30)19-12-6-4-10-17(19)21/h2-14,21-23H,1H3/t21-,22-,23+,26+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.442 g/mol  logS: -5.25033  SlogP: 3.74472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.201742  Sterimol/B1: 3.99355  Sterimol/B2: 4.24713  Sterimol/B3: 4.9792
  Sterimol/B4: 6.06211  Sterimol/L: 15.8676 
 
 Surface and Volume Properties
  Accessible surface: 570.103  Positive charged surface: 316.778  Negative charged surface: 253.325  Volume: 364.625
  Hydrophobic surface: 485.079  Hydrophilic surface: 85.024
 
 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.