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NCID-ZINC01720005

 MMsINC code: MMs02345010
Type: Neutral
Formula: C28H22N2O
SMILES:   O(C)c1ccc(cc1)-c1n(nc(c1-c1ccccc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C28H22N2O/c1-31-25-19-17-23(18-20-25)28-26(21-11-5-2-6-12-21)27(22-13-7-3-8-14-22)29-30(28)24-15-9-4-10-16-24/h2-20H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.497 g/mol  logS: -8.80591  SlogP: 6.8819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806302  Sterimol/B1: 2.8135  Sterimol/B2: 3.24309  Sterimol/B3: 4.20383
  Sterimol/B4: 10.865  Sterimol/L: 16.418 
 
 Surface and Volume Properties
  Accessible surface: 683.31  Positive charged surface: 414.149  Negative charged surface: 269.162  Volume: 411.5
  Hydrophobic surface: 654.818  Hydrophilic surface: 28.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.