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SIAL-ZINC04546689

 MMsINC code: MMs03922097
Type: Neutral
Formula: C17H24N6O5
SMILES:   OC(=O)CNC(=O)CNC(=O)C(NC(=O)c1ccccc1)CCCNC(N)=N
InChI:   InChI=1/C17H24N6O5/c18-17(19)20-8-4-7-12(23-15(27)11-5-2-1-3-6-11)16(28)22-9-13(24)21-10-14(25)26/h1-3,5-6,12H,4,7-10H2,(H,21,24)(H,22,28)(H,23,27)(H,25,26)(H4,18,19,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.416 g/mol  logS: -2.59607  SlogP: -1.63473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603638  Sterimol/B1: 2.22977  Sterimol/B2: 3.60196  Sterimol/B3: 3.68655
  Sterimol/B4: 11.8692  Sterimol/L: 18.6144 
 
 Surface and Volume Properties
  Accessible surface: 706.729  Positive charged surface: 463.828  Negative charged surface: 242.901  Volume: 359.25
  Hydrophobic surface: 337.383  Hydrophilic surface: 369.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.