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IBS-ZINC02102587

 MMsINC code: MMs01785392
Type: Ionized
Formula: C24H37N2O4+
SMILES:   O(C)c1cc(OC)ccc1C1[NH+](CCC2(O)C1CCCC2)CC(=O)N1CCCCC1
InChI:   InChI=1/C24H36N2O4/c1-29-18-9-10-19(21(16-18)30-2)23-20-8-4-5-11-24(20,28)12-15-26(23)17-22(27)25-13-6-3-7-14-25/h9-10,16,20,23,28H,3-8,11-15,17H2,1-2H3/p+1/t20-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.57 g/mol  logS: -3.6472  SlogP: 2.0628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20433  Sterimol/B1: 2.10207  Sterimol/B2: 2.57945  Sterimol/B3: 7.95361
  Sterimol/B4: 10.8578  Sterimol/L: 15.9776 
 
 Surface and Volume Properties
  Accessible surface: 703.56  Positive charged surface: 597.043  Negative charged surface: 106.517  Volume: 429.5
  Hydrophobic surface: 638.764  Hydrophilic surface: 64.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01785391
IBS-ZINC02102587