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PUBCHEM-ZINC05934317

 MMsINC code: MMs03452113
Type: Neutral
Formula: C27H17N3O2
SMILES:   O=C1NC(=O)c2c1c1c3c(n(c1c1[nH]c4c(c12)cccc4)Cc1ccccc1)cccc3
InChI:   InChI=1/C27H17N3O2/c31-26-22-20-16-10-4-6-12-18(16)28-24(20)25-21(23(22)27(32)29-26)17-11-5-7-13-19(17)30(25)14-15-8-2-1-3-9-15/h1-13,28H,14H2,(H,29,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.452 g/mol  logS: -7.97579  SlogP: 5.6273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986624  Sterimol/B1: 2.14456  Sterimol/B2: 2.31964  Sterimol/B3: 5.46353
  Sterimol/B4: 10.5897  Sterimol/L: 15.3422 
 
 Surface and Volume Properties
  Accessible surface: 627.155  Positive charged surface: 312.871  Negative charged surface: 291.407  Volume: 388.625
  Hydrophobic surface: 500.947  Hydrophilic surface: 126.208
 
 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.