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COMGENEX-ZINC00748690

 MMsINC code: MMs01127414
Type: Neutral
Formula: C21H27N5O2
SMILES:   O=C(NCc1cccnc1)c1cc(NC(=O)NCC)ccc1N1CCCCC1
InChI:   InChI=1/C21H27N5O2/c1-2-23-21(28)25-17-8-9-19(26-11-4-3-5-12-26)18(13-17)20(27)24-15-16-7-6-10-22-14-16/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,24,27)(H2,23,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.48 g/mol  logS: -3.09285  SlogP: 3.4097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686159  Sterimol/B1: 2.51524  Sterimol/B2: 3.74287  Sterimol/B3: 3.89691
  Sterimol/B4: 10.3417  Sterimol/L: 17.2399 
 
 Surface and Volume Properties
  Accessible surface: 690.723  Positive charged surface: 524.335  Negative charged surface: 166.388  Volume: 378.625
  Hydrophobic surface: 548.193  Hydrophilic surface: 142.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.