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IBS-ZINC02122963

 MMsINC code: MMs01790640
Type: Neutral
Formula: C28H25N3O
SMILES:   O=C(NCCc1ccccc1)c1nc(c2[nH]c3c(c2c1)cccc3)CCc1ccccc1
InChI:   InChI=1/C28H25N3O/c32-28(29-18-17-21-11-5-2-6-12-21)26-19-23-22-13-7-8-14-24(22)31-27(23)25(30-26)16-15-20-9-3-1-4-10-20/h1-14,19,31H,15-18H2,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.528 g/mol  logS: -6.40906  SlogP: 5.47371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283179  Sterimol/B1: 2.49019  Sterimol/B2: 3.5572  Sterimol/B3: 3.7965
  Sterimol/B4: 13.737  Sterimol/L: 19.6719 
 
 Surface and Volume Properties
  Accessible surface: 763.657  Positive charged surface: 428.459  Negative charged surface: 324.098  Volume: 424.375
  Hydrophobic surface: 696.433  Hydrophilic surface: 67.224
 
 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.