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COMGENEX-ZINC06834922

 MMsINC code: MMs01213864
Type: Neutral
Formula: C21H25N3O6
SMILES:   O(C(=O)c1n(C)c(C)c(C(=O)C(N(C(=O)c2cc([N+](=O)[O-])c(cc2)C)C
)C)c1C)C
InChI:   InChI=1/C21H25N3O6/c1-11-8-9-15(10-16(11)24(28)29)20(26)23(6)14(4)19(25)17-12(2)18(21(27)30-7)22(5)13(17)3/h8-10,14H,1-7H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.446 g/mol  logS: -4.14792  SlogP: 3.34776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509229  Sterimol/B1: 2.75507  Sterimol/B2: 4.46304  Sterimol/B3: 4.662
  Sterimol/B4: 5.10011  Sterimol/L: 20.3689 
 
 Surface and Volume Properties
  Accessible surface: 673.353  Positive charged surface: 417.952  Negative charged surface: 255.402  Volume: 386.625
  Hydrophobic surface: 500.567  Hydrophilic surface: 172.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.