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NCID-ZINC05922473

 MMsINC code: MMs02511209
Type: Ionized
Formula: C26H37N4O5+
SMILES:   O(C(C)(C)C)C(=O)NCC[NH2+]CCN(C(=O)NC(Cc1ccccc1)C(OC)=O)c1ccc
cc1
InChI:   InChI=1/C26H36N4O5/c1-26(2,3)35-25(33)28-16-15-27-17-18-30(21-13-9-6-10-14-21)24(32)29-22(23(31)34-4)19-20-11-7-5-8-12-20/h5-14,22,27H,15-19H2,1-4H3,(H,28,33)(H,29,32)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.605 g/mol  logS: -4.53331  SlogP: 2.07497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135145  Sterimol/B1: 4.22215  Sterimol/B2: 7.30813  Sterimol/B3: 7.39347
  Sterimol/B4: 7.52937  Sterimol/L: 20.0056 
 
 Surface and Volume Properties
  Accessible surface: 865.343  Positive charged surface: 614.49  Negative charged surface: 250.853  Volume: 496.625
  Hydrophobic surface: 689.406  Hydrophilic surface: 175.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02511208
NCID-ZINC05922473