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CHEMBRIDGE-ZINC04052484

 MMsINC code: MMs00760812
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.474 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: 0.0856432  Sterimol/B1: 3.39659  Sterimol/B2: 3.83341  Sterimol/B3: 4.43411
  Sterimol/B4: 5.87861  Sterimol/L: 17.208 
 
 Surface and Volume Properties
  Accessible surface: 575.158  Positive charged surface: 354.973  Negative charged surface: 220.185  Volume: 321.625
  Hydrophobic surface: 368.816  Hydrophilic surface: 206.342
 
 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


MMs00760813
CHEMBRIDGE-ZINC04052484