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SIAL-ZINC04552304

 MMsINC code: MMs03922524
Type: Ionized
Formula: C24H27N4O6+
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1[nH+]c[nH]c1)C(OC)
=O
InChI:   InChI=1/C24H26N4O6/c1-33-23(31)21(11-16-7-9-19(29)10-8-16)27-22(30)20(12-18-13-25-15-26-18)28-24(32)34-14-17-5-3-2-4-6-17/h2-10,13,15,20-21,29H,11-12,14H2,1H3,(H,25,26)(H,27,30)(H,28,32)/p+1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.502 g/mol  logS: -4.21811  SlogP: 1.53874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158507  Sterimol/B1: 2.32985  Sterimol/B2: 3.35266  Sterimol/B3: 7.77893
  Sterimol/B4: 10.4369  Sterimol/L: 17.7056 
 
 Surface and Volume Properties
  Accessible surface: 788.945  Positive charged surface: 567.764  Negative charged surface: 221.181  Volume: 439.5
  Hydrophobic surface: 557.377  Hydrophilic surface: 231.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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: 0
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Parent related molecule:


MMs03922523
SIAL-ZINC04552304