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CHEMBLOCK-ZINC03877915

 MMsINC code: MMs00540610
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.223 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: 0.124337  Sterimol/B1: 2.27951  Sterimol/B2: 5.23556  Sterimol/B3: 6.00969
  Sterimol/B4: 6.26594  Sterimol/L: 15.6455 
 
 Surface and Volume Properties
  Accessible surface: 568.603  Positive charged surface: 423.606  Negative charged surface: 144.997  Volume: 320.5
  Hydrophobic surface: 409.844  Hydrophilic surface: 158.759
 
 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


MMs00540611
CHEMBLOCK-ZINC03877915