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IBS-ZINC04794729

 MMsINC code: MMs01894062
Type: Ionized
Formula: C23H31N4O2+
SMILES:   Oc1c(C[NH+]2C3(C(CC4CCCCC24C#N)CCCC3)C#N)c(cnc1C)CO
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)=74.8087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -3.49301  SlogP: 2.81449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277654  Sterimol/B1: 2.97834  Sterimol/B2: 4.29861  Sterimol/B3: 6.72742
  Sterimol/B4: 7.45391  Sterimol/L: 14.7562 
 
 Surface and Volume Properties
  Accessible surface: 596.101  Positive charged surface: 433.933  Negative charged surface: 162.168  Volume: 395.5
  Hydrophobic surface: 459.457  Hydrophilic surface: 136.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:


MMs01894061
IBS-ZINC04794729