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CHEMBLOCK-ZINC03877914

 MMsINC code: MMs00540608
Type: Neutral
Formula: C16H24N4O4
SMILES:   O(C)c1cc(N(C)C)c([N+](=O)[O-])cc1C(=O)N1CC(NC(C1)C)C
InChI:   InChI=1/C16H24N4O4/c1-10-8-19(9-11(2)17-10)16(21)12-6-14(20(22)23)13(18(3)4)7-15(12)24-5/h6-7,10-11,17H,8-9H2,1-5H3/t10-,11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.392 g/mol  logS: -2.76324  SlogP: 1.4918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117709  Sterimol/B1: 3.78058  Sterimol/B2: 3.98966  Sterimol/B3: 4.84774
  Sterimol/B4: 6.0289  Sterimol/L: 15.4379 
 
 Surface and Volume Properties
  Accessible surface: 583.226  Positive charged surface: 431.34  Negative charged surface: 151.886  Volume: 317.25
  Hydrophobic surface: 418.536  Hydrophilic surface: 164.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00540609
CHEMBLOCK-ZINC03877914