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CHEMBRIDGE-ZINC04749340

 MMsINC code: MMs00783205
Type: Neutral
Formula: C16H23N3O5
SMILES:   O1CCN(CC1)CCCNC(=O)C(Oc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C16H23N3O5/c1-13(24-15-5-3-14(4-6-15)19(21)22)16(20)17-7-2-8-18-9-11-23-12-10-18/h3-6,13H,2,7-12H2,1H3,(H,17,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.376 g/mol  logS: -3.11641  SlogP: 1.2006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352825  Sterimol/B1: 2.42879  Sterimol/B2: 3.05404  Sterimol/B3: 4.77705
  Sterimol/B4: 5.16592  Sterimol/L: 20.9119 
 
 Surface and Volume Properties
  Accessible surface: 615.652  Positive charged surface: 411.53  Negative charged surface: 204.121  Volume: 315.875
  Hydrophobic surface: 449.616  Hydrophilic surface: 166.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00783206
CHEMBRIDGE-ZINC04749340