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ENAMINE-ZINC05062650

 MMsINC code: MMs01581294
Type: Neutral
Formula: C17H23N3O4
SMILES:   O=C(NCCC(=O)NC1CCCCC1C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H23N3O4/c1-12-4-2-3-5-15(12)19-16(21)10-11-18-17(22)13-6-8-14(9-7-13)20(23)24/h6-9,12,15H,2-5,10-11H2,1H3,(H,18,22)(H,19,21)/t12-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.388 g/mol  logS: -4.04864  SlogP: 2.4096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311887  Sterimol/B1: 2.3251  Sterimol/B2: 2.45634  Sterimol/B3: 4.64258
  Sterimol/B4: 5.87909  Sterimol/L: 20.629 
 
 Surface and Volume Properties
  Accessible surface: 608.285  Positive charged surface: 371.153  Negative charged surface: 237.132  Volume: 316.375
  Hydrophobic surface: 425.633  Hydrophilic surface: 182.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.