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IBS-ZINC06760119

 MMsINC code: MMs01970558
Type: Ionized
Formula: C24H29N2O5+
SMILES:   O\1c2c(C(=O)/C/1=C\c1ccccc1OC)c(cc(O)c2C[NH+]1CCN(CC1)CCO)C
InChI:   InChI=1/C24H28N2O5/c1-16-13-19(28)18(15-26-9-7-25(8-10-26)11-12-27)24-22(16)23(29)21(31-24)14-17-5-3-4-6-20(17)30-2/h3-6,13-14,27-28H,7-12,15H2,1-2H3/p+1/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -4.40209  SlogP: 1.28462  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147995  Sterimol/B1: 2.5061  Sterimol/B2: 2.68779  Sterimol/B3: 5.73451
  Sterimol/B4: 12.031  Sterimol/L: 15.7556 
 
 Surface and Volume Properties
  Accessible surface: 705.998  Positive charged surface: 532.985  Negative charged surface: 173.013  Volume: 414.125
  Hydrophobic surface: 583.892  Hydrophilic surface: 122.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01970557
IBS-ZINC06760119