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PUBCHEM-ZINC02046971

 MMsINC code: MMs02865205
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(CCCC(O)=O)c1cc2c(n(Cc3ccccc3)c(C)c2CC(=O)N)cc1
InChI:   InChI=1/C22H24N2O4/c1-15-18(13-21(23)25)19-12-17(28-11-5-8-22(26)27)9-10-20(19)24(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.09358  SlogP: 3.53579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051257  Sterimol/B1: 3.43518  Sterimol/B2: 3.90157  Sterimol/B3: 6.11719
  Sterimol/B4: 7.95069  Sterimol/L: 18.5676 
 
 Surface and Volume Properties
  Accessible surface: 669.556  Positive charged surface: 420.112  Negative charged surface: 245.583  Volume: 370.5
  Hydrophobic surface: 453.549  Hydrophilic surface: 216.007
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02865206
PUBCHEM-ZINC02046971