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IBS-ZINC05026531

 MMsINC code: MMs01914537
Type: Ionized
Formula: C20H27N4O4+
SMILES:   O1CC[NH+](CC1)CCN\C(\CC)=C/1\C(=O)N(c2ccc(cc2)C)C(=O)NC\1=O
InChI:   InChI=1/C20H26N4O4/c1-3-16(21-8-9-23-10-12-28-13-11-23)17-18(25)22-20(27)24(19(17)26)15-6-4-14(2)5-7-15/h4-7,21H,3,8-13H2,1-2H3,(H,22,25,27)/p+1/b17-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.46 g/mol  logS: -3.44159  SlogP: -0.25338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406353  Sterimol/B1: 2.34488  Sterimol/B2: 2.50283  Sterimol/B3: 4.41274
  Sterimol/B4: 10.1146  Sterimol/L: 17.1196 
 
 Surface and Volume Properties
  Accessible surface: 667.406  Positive charged surface: 481.493  Negative charged surface: 185.913  Volume: 375.125
  Hydrophobic surface: 486.687  Hydrophilic surface: 180.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01914535
IBS-ZINC05026531