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PUBCHEM-ZINC02086243

 MMsINC code: MMs02871395
Type: Neutral
Formula: C28H29N3O2
SMILES:   O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C28H29N3O2/c1-4-31(5-2)22-15-13-21(14-16-22)29-28(32)25-19-27(30-26-10-8-7-9-24(25)26)20-11-17-23(18-12-20)33-6-3/h7-19H,4-6H2,1-3H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.559 g/mol  logS: -7.29801  SlogP: 6.399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151466  Sterimol/B1: 3.13913  Sterimol/B2: 3.22047  Sterimol/B3: 7.63327
  Sterimol/B4: 8.06239  Sterimol/L: 20.2578 
 
 Surface and Volume Properties
  Accessible surface: 790.406  Positive charged surface: 489.667  Negative charged surface: 288.534  Volume: 448
  Hydrophobic surface: 649.724  Hydrophilic surface: 140.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.