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NIH-ZINC04093398

 MMsINC code: MMs02530967
Type: Neutral
Formula: C26H36N4O5
SMILES:   O(C)c1ccc(cc1)C(N(C(=O)CCC(=O)Nc1ncccc1)CCOC)C(=O)NCCC(C)C
InChI:   InChI=1/C26H36N4O5/c1-19(2)14-16-28-26(33)25(20-8-10-21(35-4)11-9-20)30(17-18-34-3)24(32)13-12-23(31)29-22-7-5-6-15-27-22/h5-11,15,19,25H,12-14,16-18H2,1-4H3,(H,28,33)(H,27,29,31)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.597 g/mol  logS: -4.16342  SlogP: 3.283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516035  Sterimol/B1: 2.1231  Sterimol/B2: 4.55152  Sterimol/B3: 5.60816
  Sterimol/B4: 10.1817  Sterimol/L: 22.9179 
 
 Surface and Volume Properties
  Accessible surface: 850.005  Positive charged surface: 653.159  Negative charged surface: 196.846  Volume: 480.625
  Hydrophobic surface: 710.671  Hydrophilic surface: 139.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.