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IBS-ZINC02359898

 MMsINC code: MMs01842914
Type: Ionized
Formula: C26H33N4O+
SMILES:   O=C(N1CCc2[nH]c3c(c2C1)cccc3)C([NH+]1CCN(CC1)c1cccc(C)c1C)C
InChI:   InChI=1/C26H32N4O/c1-18-7-6-10-25(19(18)2)29-15-13-28(14-16-29)20(3)26(31)30-12-11-24-22(17-30)21-8-4-5-9-23(21)27-24/h4-10,20,27H,11-17H2,1-3H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.577 g/mol  logS: -4.7574  SlogP: 2.72941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585066  Sterimol/B1: 2.55846  Sterimol/B2: 4.37487  Sterimol/B3: 4.84836
  Sterimol/B4: 5.02078  Sterimol/L: 22.0442 
 
 Surface and Volume Properties
  Accessible surface: 718.276  Positive charged surface: 501.821  Negative charged surface: 212.154  Volume: 435.75
  Hydrophobic surface: 622.369  Hydrophilic surface: 95.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1
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Parent related molecule:


MMs01842913
IBS-ZINC02359898