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ANALYTICONDISCOVERY-ZINC04222229

 MMsINC code: MMs00030660
Type: Neutral
Formula: C24H28N4O5
SMILES:   O(C)c1cc(OC)ccc1-c1cc2c(NC(=O)C3N(CCC(NC(=O)CNC)C3)C2=O)cc1
InChI:   InChI=1/C24H28N4O5/c1-25-13-22(29)26-15-8-9-28-20(11-15)23(30)27-19-7-4-14(10-18(19)24(28)31)17-6-5-16(32-2)12-21(17)33-3/h4-7,10,12,15,20,25H,8-9,11,13H2,1-3H3,(H,26,29)(H,27,30)/t15-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.511 g/mol  logS: -4.79498  SlogP: 1.6317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522098  Sterimol/B1: 3.22873  Sterimol/B2: 4.30174  Sterimol/B3: 5.42821
  Sterimol/B4: 5.62134  Sterimol/L: 23.7089 
 
 Surface and Volume Properties
  Accessible surface: 750.095  Positive charged surface: 570.765  Negative charged surface: 175.29  Volume: 424.5
  Hydrophobic surface: 581.158  Hydrophilic surface: 168.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.