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IBS-ZINC02587106

 MMsINC code: MMs01869557
Type: Ionized
Formula: C24H29N2O4+
SMILES:   O(CCC)c1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(O)=C1C(=O)c1ccccc1
InChI:   InChI=1/C24H28N2O4/c1-4-16-30-19-12-10-17(11-13-19)21-20(22(27)18-8-6-5-7-9-18)23(28)24(29)26(21)15-14-25(2)3/h5-13,21,28H,4,14-16H2,1-3H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.31546  SlogP: 2.2937  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.232384  Sterimol/B1: 4.47304  Sterimol/B2: 4.96913  Sterimol/B3: 5.56858
  Sterimol/B4: 9.06761  Sterimol/L: 16.2885 
 
 Surface and Volume Properties
  Accessible surface: 720.263  Positive charged surface: 517.007  Negative charged surface: 203.256  Volume: 416.75
  Hydrophobic surface: 526.827  Hydrophilic surface: 193.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01869552
IBS-ZINC02587106