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PUBCHEM-ZINC03040673

 MMsINC code: MMs02984679
Type: Neutral
Formula: C24H27N3O3
SMILES:   O1CCCC1CNC(=O)CCC1=Nc2c(N(Cc3ccc(cc3)C)C1=O)cccc2
InChI:   InChI=1/C24H27N3O3/c1-17-8-10-18(11-9-17)16-27-22-7-3-2-6-20(22)26-21(24(27)29)12-13-23(28)25-15-19-5-4-14-30-19/h2-3,6-11,19H,4-5,12-16H2,1H3,(H,25,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -4.95871  SlogP: 3.95612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643501  Sterimol/B1: 2.35855  Sterimol/B2: 2.57185  Sterimol/B3: 6.1214
  Sterimol/B4: 9.80539  Sterimol/L: 20.3606 
 
 Surface and Volume Properties
  Accessible surface: 731.907  Positive charged surface: 502.564  Negative charged surface: 229.343  Volume: 402.375
  Hydrophobic surface: 632.122  Hydrophilic surface: 99.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.