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IBS-ZINC04794728

 MMsINC code: MMs01894060
Type: Ionized
Formula: C23H31N4O2+
SMILES:   OCc1c[nH+]c(C)c([O-])c1C[NH+]1C2(C(CC3CCCCC13C#N)CCCC2)C#N
InChI:   InChI=1/C23H30N4O2/c1-16-21(29)20(17(13-28)11-26-16)12-27-22(14-24)8-4-2-6-18(22)10-19-7-3-5-9-23(19,27)15-25/h11,18-19,28-29H,2-10,12-13H2,1H3/p+1/t18-,19-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -3.72907  SlogP: 2.67179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230748  Sterimol/B1: 3.10244  Sterimol/B2: 3.18818  Sterimol/B3: 4.99019
  Sterimol/B4: 8.22648  Sterimol/L: 12.8506 
 
 Surface and Volume Properties
  Accessible surface: 584.082  Positive charged surface: 425.786  Negative charged surface: 158.296  Volume: 396.5
  Hydrophobic surface: 423.534  Hydrophilic surface: 160.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 2
  Chiral centers: 4
 
 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:


MMs01894059
IBS-ZINC04794728