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CHEMBLOCK-ZINC04143189

 MMsINC code: MMs00543577
Type: Neutral
Formula: C18H25N5O5
SMILES:   O1CCN(CC1)CC(=O)Nc1cc(N2CCN(CC2)C(=O)C)ccc1[N+](=O)[O-]
InChI:   InChI=1/C18H25N5O5/c1-14(24)21-4-6-22(7-5-21)15-2-3-17(23(26)27)16(12-15)19-18(25)13-20-8-10-28-11-9-20/h2-3,12H,4-11,13H2,1H3,(H,19,25)

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Potential Energy
Epot(MMFF94)=195.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.428 g/mol  logS: -2.71676  SlogP: 0.534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732437  Sterimol/B1: 2.37767  Sterimol/B2: 2.37908  Sterimol/B3: 5.52386
  Sterimol/B4: 10.3265  Sterimol/L: 17.1018 
 
 Surface and Volume Properties
  Accessible surface: 639.996  Positive charged surface: 456.618  Negative charged surface: 183.378  Volume: 355.375
  Hydrophobic surface: 475.995  Hydrophilic surface: 164.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00543578
CHEMBLOCK-ZINC04143189