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COMGENEX-ZINC06690599

 MMsINC code: MMs01186042
Type: Neutral
Formula: C18H26N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC)C(NC(=O)NC(C)C)C(C)C
InChI:   InChI=1/C18H26N4O3/c1-6-22-14-8-7-12(17(23)24)9-13(14)20-16(22)15(10(2)3)21-18(25)19-11(4)5/h7-11,15H,6H2,1-5H3,(H,23,24)(H2,19,21,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.431 g/mol  logS: -3.19954  SlogP: 3.521  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121513  Sterimol/B1: 2.34871  Sterimol/B2: 3.11615  Sterimol/B3: 5.90931
  Sterimol/B4: 8.54731  Sterimol/L: 17.5269 
 
 Surface and Volume Properties
  Accessible surface: 618.589  Positive charged surface: 409.087  Negative charged surface: 209.502  Volume: 341.75
  Hydrophobic surface: 367.792  Hydrophilic surface: 250.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01186043
COMGENEX-ZINC06690599