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CHEMBRIDGE-ZINC04052486

 MMsINC code: MMs00760814
Type: Neutral
Formula: C18H21N3O5
SMILES:   OC(=O)C1CC=CCC1C(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H21N3O5/c22-17(15-3-1-2-4-16(15)18(23)24)20-11-9-19(10-12-20)13-5-7-14(8-6-13)21(25)26/h1-2,5-8,15-16H,3-4,9-12H2,(H,23,24)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.382 g/mol  logS: -2.24524  SlogP: 1.9104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105648  Sterimol/B1: 2.82489  Sterimol/B2: 3.61099  Sterimol/B3: 4.84685
  Sterimol/B4: 6.6169  Sterimol/L: 17.0376 
 
 Surface and Volume Properties
  Accessible surface: 576.309  Positive charged surface: 344.655  Negative charged surface: 231.654  Volume: 323
  Hydrophobic surface: 358.034  Hydrophilic surface: 218.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00760815
CHEMBRIDGE-ZINC04052486