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PUBCHEM-ZINC02922261

 MMsINC code: MMs02960084
Type: Neutral
Formula: C24H28N2O4
SMILES:   O(CCCC)c1ccc(cc1)C(=O)CCNC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C24H28N2O4/c1-2-3-14-30-19-10-8-17(9-11-19)23(27)12-13-25-22(24(28)29)15-18-16-26-21-7-5-4-6-20(18)21/h4-11,16,22,25-26H,2-3,12-15H2,1H3,(H,28,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -4.54834  SlogP: 4.20507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527053  Sterimol/B1: 3.10042  Sterimol/B2: 4.63765  Sterimol/B3: 5.17982
  Sterimol/B4: 6.60979  Sterimol/L: 19.935 
 
 Surface and Volume Properties
  Accessible surface: 739.41  Positive charged surface: 476.072  Negative charged surface: 260.545  Volume: 403.375
  Hydrophobic surface: 543.331  Hydrophilic surface: 196.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.