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NCID-ZINC05052926

 MMsINC code: MMs02434254
Type: Neutral
Formula: C25H33N7O
SMILES:   O(Cc1ccccc1)c1ccc(NC(Nc2nc(cc(n2)NCCN(CC)CC)C)=N)cc1
InChI:   InChI=1/C25H33N7O/c1-4-32(5-2)16-15-27-23-17-19(3)28-25(30-23)31-24(26)29-21-11-13-22(14-12-21)33-18-20-9-7-6-8-10-20/h6-14,17H,4-5,15-16,18H2,1-3H3,(H4,26,27,28,29,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.587 g/mol  logS: -5.74911  SlogP: 4.84289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198002  Sterimol/B1: 3.10352  Sterimol/B2: 3.2851  Sterimol/B3: 4.58174
  Sterimol/B4: 6.2212  Sterimol/L: 26.4402 
 
 Surface and Volume Properties
  Accessible surface: 842.851  Positive charged surface: 580.39  Negative charged surface: 262.461  Volume: 455.75
  Hydrophobic surface: 656.055  Hydrophilic surface: 186.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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: 0
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Ions/Tautomers related molecules


MMs02434255
NCID-ZINC05052926