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NIH-ZINC04195098

 MMsINC code: MMs02533155
Type: Ionized
Formula: C26H39N4O5+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)CN1C(=O)C2(NC1=O)CC(CC(C2)C)(C)C)c1cc
c(OC)cc1
InChI:   InChI=1/C26H38N4O5/c1-18-13-25(2,3)17-26(14-18)23(32)30(24(33)28-26)16-22(31)27-15-21(29-9-11-35-12-10-29)19-5-7-20(34-4)8-6-19/h5-8,18,21H,9-17H2,1-4H3,(H,27,31)(H,28,33)/p+1/t18-,21-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.621 g/mol  logS: -5.20712  SlogP: 0.9999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130179  Sterimol/B1: 3.03273  Sterimol/B2: 6.67955  Sterimol/B3: 6.89417
  Sterimol/B4: 7.61695  Sterimol/L: 17.9157 
 
 Surface and Volume Properties
  Accessible surface: 784.478  Positive charged surface: 606.19  Negative charged surface: 178.288  Volume: 483.625
  Hydrophobic surface: 590.431  Hydrophilic surface: 194.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02533154
NIH-ZINC04195098