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PUBCHEM-ZINC01854234

 MMsINC code: MMs02827478
Type: Ionized
Formula: C24H31N2O4+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccccc2)cc1
InChI:   InChI=1/C24H30N2O4/c1-5-29-24(28)23-17(4)26(18-9-7-6-8-10-18)22-12-11-20(13-21(22)23)30-15-19(27)14-25-16(2)3/h6-13,16,19,25,27H,5,14-15H2,1-4H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.522 g/mol  logS: -4.65979  SlogP: 2.82712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298376  Sterimol/B1: 2.30461  Sterimol/B2: 2.558  Sterimol/B3: 4.42204
  Sterimol/B4: 12.1991  Sterimol/L: 19.6428 
 
 Surface and Volume Properties
  Accessible surface: 755.068  Positive charged surface: 514.016  Negative charged surface: 235.537  Volume: 420.875
  Hydrophobic surface: 610.572  Hydrophilic surface: 144.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02827477
PUBCHEM-ZINC01854234