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PUBCHEM-ZINC02259353

 MMsINC code: MMs02884934
Type: Ionized
Formula: C26H27N4O+
SMILES:   O1c2c(C3N(NC(=C3)c3cccnc3)C13CC[NH+](CC3)Cc1ccccc1)cccc2
InChI:   InChI=1/C26H26N4O/c1-2-7-20(8-3-1)19-29-15-12-26(13-16-29)30-24(22-10-4-5-11-25(22)31-26)17-23(28-30)21-9-6-14-27-18-21/h1-11,14,17-18,24,28H,12-13,15-16,19H2/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.529 g/mol  logS: -4.39561  SlogP: 3.3135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106886  Sterimol/B1: 2.4841  Sterimol/B2: 4.69931  Sterimol/B3: 5.88089
  Sterimol/B4: 9.84067  Sterimol/L: 16.5143 
 
 Surface and Volume Properties
  Accessible surface: 703.219  Positive charged surface: 475.634  Negative charged surface: 227.585  Volume: 415.625
  Hydrophobic surface: 645.377  Hydrophilic surface: 57.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02884933
PUBCHEM-ZINC02259353