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CHEMDIV-ZINC06732825

 MMsINC code: MMs01004334
Type: Ionized
Formula: C24H31N2O4+
SMILES:   O(CC(O)C[NH2+]CCc1ccccc1)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C24H30N2O4/c1-4-29-24(28)23-17(2)26(3)22-11-10-20(14-21(22)23)30-16-19(27)15-25-13-12-18-8-6-5-7-9-18/h5-11,14,19,25,27H,4,12-13,15-16H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.522 g/mol  logS: -4.01088  SlogP: 2.56839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180402  Sterimol/B1: 2.52104  Sterimol/B2: 3.37949  Sterimol/B3: 3.95526
  Sterimol/B4: 8.8554  Sterimol/L: 24.0991 
 
 Surface and Volume Properties
  Accessible surface: 773.298  Positive charged surface: 540.955  Negative charged surface: 226.365  Volume: 419.875
  Hydrophobic surface: 649.265  Hydrophilic surface: 124.033
 
 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:


MMs01004333
CHEMDIV-ZINC06732825