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COMGENEX-ZINC06835167

 MMsINC code: MMs01214038
Type: Neutral
Formula: C21H23N3O6
SMILES:   O1CC(N(C(=O)c2cc([N+](=O)[O-])ccc2)C12CCCCC2)C(=O)NCc1occc1
InChI:   InChI=1/C21H23N3O6/c25-19(22-13-17-8-5-11-29-17)18-14-30-21(9-2-1-3-10-21)23(18)20(26)15-6-4-7-16(12-15)24(27)28/h4-8,11-12,18H,1-3,9-10,13-14H2,(H,22,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=267.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.43 g/mol  logS: -5.72587  SlogP: 3.272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904928  Sterimol/B1: 2.71699  Sterimol/B2: 4.70231  Sterimol/B3: 5.682
  Sterimol/B4: 6.86624  Sterimol/L: 15.907 
 
 Surface and Volume Properties
  Accessible surface: 603.004  Positive charged surface: 335.18  Negative charged surface: 267.824  Volume: 362.875
  Hydrophobic surface: 464.647  Hydrophilic surface: 138.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.