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CHEMDIV-ZINC06803337

 MMsINC code: MMs01030486
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(CCCNCc1c2c(n(Cc3cc(ccc3C)C)c1C(O)=O)cccc2)CC
InChI:   InChI=1/C24H30N2O3/c1-4-29-13-7-12-25-15-21-20-8-5-6-9-22(20)26(23(21)24(27)28)16-19-14-17(2)10-11-18(19)3/h5-6,8-11,14,25H,4,7,12-13,15-16H2,1-3H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -4.81897  SlogP: 5.05364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118492  Sterimol/B1: 3.00629  Sterimol/B2: 5.51908  Sterimol/B3: 6.09676
  Sterimol/B4: 8.33046  Sterimol/L: 17.9083 
 
 Surface and Volume Properties
  Accessible surface: 706.494  Positive charged surface: 490.605  Negative charged surface: 210.603  Volume: 402.5
  Hydrophobic surface: 589.57  Hydrophilic surface: 116.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.