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COMGENEX-ZINC06690808

 MMsINC code: MMs01186348
Type: Neutral
Formula: C18H26N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC(C)C)CCNC(=O)NCCC
InChI:   InChI=1/C18H26N4O3/c1-4-8-19-18(25)20-9-7-16-21-14-10-13(17(23)24)5-6-15(14)22(16)11-12(2)3/h5-6,10,12H,4,7-9,11H2,1-3H3,(H,23,24)(H2,19,20,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.431 g/mol  logS: -2.80836  SlogP: 2.90857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0502133  Sterimol/B1: 2.70101  Sterimol/B2: 4.63102  Sterimol/B3: 4.71074
  Sterimol/B4: 6.34547  Sterimol/L: 20.6668 
 
 Surface and Volume Properties
  Accessible surface: 639.311  Positive charged surface: 443.46  Negative charged surface: 195.851  Volume: 344.25
  Hydrophobic surface: 387.258  Hydrophilic surface: 252.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01186349
COMGENEX-ZINC06690808