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PUBCHEM-ZINC02922249

 MMsINC code: MMs02960076
Type: Neutral
Formula: C23H26N2O4
SMILES:   O(CCC)c1ccc(cc1)C(=O)CCNC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C23H26N2O4/c1-2-13-29-18-9-7-16(8-10-18)22(26)11-12-24-21(23(27)28)14-17-15-25-20-6-4-3-5-19(17)20/h3-10,15,21,24-25H,2,11-14H2,1H3,(H,27,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -4.03312  SlogP: 3.81497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627234  Sterimol/B1: 2.64898  Sterimol/B2: 4.92601  Sterimol/B3: 4.97769
  Sterimol/B4: 7.06912  Sterimol/L: 18.931 
 
 Surface and Volume Properties
  Accessible surface: 708.449  Positive charged surface: 447.591  Negative charged surface: 257.994  Volume: 387.75
  Hydrophobic surface: 514.164  Hydrophilic surface: 194.285
 
 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.