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CHEMDIV-ZINC04136198

 MMsINC code: MMs00928600
Type: Neutral
Formula: C25H28N6+2
SMILES:   [nH+]1ccc(cc1N1CCN(CC1)C=1n2c([nH+]c3c2cccc3)C(C#N)=C(C=1)CC
C)C
InChI:   InChI=1/C25H26N6/c1-3-6-19-16-24(30-13-11-29(12-14-30)23-15-18(2)9-10-27-23)31-22-8-5-4-7-21(22)28-25(31)20(19)17-26/h4-5,7-10,15-16H,3,6,11-14H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.541 g/mol  logS: -5.7805  SlogP: 3.2894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927974  Sterimol/B1: 2.21353  Sterimol/B2: 3.4667  Sterimol/B3: 4.97898
  Sterimol/B4: 12.1634  Sterimol/L: 17.9102 
 
 Surface and Volume Properties
  Accessible surface: 712.852  Positive charged surface: 504.372  Negative charged surface: 208.48  Volume: 421.875
  Hydrophobic surface: 525.039  Hydrophilic surface: 187.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules


MMs00928601
CHEMDIV-ZINC04136198