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IBS-ZINC02587106

 MMsINC code: MMs01869556
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/h5-13,20-21H,4,14-16H2,1-3H3/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.2138  SlogP: 1.6669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949573  Sterimol/B1: 4.56135  Sterimol/B2: 4.60236  Sterimol/B3: 7.42908
  Sterimol/B4: 8.46744  Sterimol/L: 17.2654 
 
 Surface and Volume Properties
  Accessible surface: 738.844  Positive charged surface: 500.564  Negative charged surface: 238.28  Volume: 417.125
  Hydrophobic surface: 572.428  Hydrophilic surface: 166.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01869552
IBS-ZINC02587106