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PUBCHEM-ZINC06392940

 MMsINC code: MMs03703956
Type: Neutral
Formula: C25H27N3O3
SMILES:   OCC(NC(=O)Cc1cc2c(cc1)cccc2)C(=O)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C25H27N3O3/c29-18-23(25(31)28-14-12-27(13-15-28)22-8-2-1-3-9-22)26-24(30)17-19-10-11-20-6-4-5-7-21(20)16-19/h1-11,16,23,29H,12-15,17-18H2,(H,26,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.20499  SlogP: 2.20817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484935  Sterimol/B1: 2.79514  Sterimol/B2: 3.41138  Sterimol/B3: 4.18537
  Sterimol/B4: 8.75965  Sterimol/L: 21.2157 
 
 Surface and Volume Properties
  Accessible surface: 725.171  Positive charged surface: 468.265  Negative charged surface: 245.834  Volume: 409.125
  Hydrophobic surface: 607.479  Hydrophilic surface: 117.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.