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PUBCHEM-ZINC01073442

 MMsINC code: MMs02764351
Type: Neutral
Formula: C28H27N3O
SMILES:   O=C(N1CCC(CC1)Cc1ccccc1)c1cc(nc2c1cc(cc2)C)-c1ncccc1
InChI:   InChI=1/C28H27N3O/c1-20-10-11-25-23(17-20)24(19-27(30-25)26-9-5-6-14-29-26)28(32)31-15-12-22(13-16-31)18-21-7-3-2-4-8-21/h2-11,14,17,19,22H,12-13,15-16,18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.544 g/mol  logS: -6.36485  SlogP: 5.70009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168727  Sterimol/B1: 1.97912  Sterimol/B2: 4.18799  Sterimol/B3: 5.79688
  Sterimol/B4: 13.0079  Sterimol/L: 15.3963 
 
 Surface and Volume Properties
  Accessible surface: 729.527  Positive charged surface: 467.923  Negative charged surface: 257.741  Volume: 427.625
  Hydrophobic surface: 673.03  Hydrophilic surface: 56.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.