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PHARMEK-ZINC04333567

 MMsINC code: MMs02624741
Type: Ionized
Formula: C23H23N2O5-
SMILES:   O=C1C(C(=O)c2ccccc2)C(N(CCCC(=O)[O-])C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H24N2O5/c1-24(2)17-12-10-15(11-13-17)20-19(21(28)16-7-4-3-5-8-16)22(29)23(30)25(20)14-6-9-18(26)27/h3-5,7-8,10-13,19-20H,6,9,14H2,1-2H3,(H,26,27)/p-1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.446 g/mol  logS: -4.02833  SlogP: 1.3297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162374  Sterimol/B1: 2.34997  Sterimol/B2: 2.74943  Sterimol/B3: 5.36695
  Sterimol/B4: 11.7228  Sterimol/L: 15.516 
 
 Surface and Volume Properties
  Accessible surface: 685.878  Positive charged surface: 418.092  Negative charged surface: 267.786  Volume: 390
  Hydrophobic surface: 495.103  Hydrophilic surface: 190.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02624736
PHARMEK-ZINC04333567