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CHEMBRIDGE-ZINC04954304

 MMsINC code: MMs00814559
Type: Ionized
Formula: C23H27N2O4+
SMILES:   Oc1ccc(cc1)C\1N(CC[NH+](C)C)C(=O)C(=O)/C/1=C(/O)\c1cc(ccc1C)
C
InChI:   InChI=1/C23H26N2O4/c1-14-5-6-15(2)18(13-14)21(27)19-20(16-7-9-17(26)10-8-16)25(12-11-24(3)4)23(29)22(19)28/h5-10,13,20,26-27H,11-12H2,1-4H3/p+1/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.479 g/mol  logS: -4.32199  SlogP: 1.67074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.178303  Sterimol/B1: 3.86333  Sterimol/B2: 4.28801  Sterimol/B3: 4.43299
  Sterimol/B4: 7.64934  Sterimol/L: 15.2985 
 
 Surface and Volume Properties
  Accessible surface: 635.71  Positive charged surface: 437.857  Negative charged surface: 197.853  Volume: 396.75
  Hydrophobic surface: 423.924  Hydrophilic surface: 211.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00814554
CHEMBRIDGE-ZINC04954304