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CHEMSTAR-ZINC04526161

 MMsINC code: MMs01115520
Type: Neutral
Formula: C20H20N4O6
SMILES:   O=C(NC1CCCCC1NC(=O)c1cc([N+](=O)[O-])ccc1)c1cc([N+](=O)[O-])
ccc1
InChI:   InChI=1/C20H20N4O6/c25-19(13-5-3-7-15(11-13)23(27)28)21-17-9-1-2-10-18(17)22-20(26)14-6-4-8-16(12-14)24(29)30/h3-8,11-12,17-18H,1-2,9-10H2,(H,21,25)(H,22,26)/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.402 g/mol  logS: -6.00786  SlogP: 2.974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895386  Sterimol/B1: 2.91224  Sterimol/B2: 3.7053  Sterimol/B3: 4.57911
  Sterimol/B4: 9.08379  Sterimol/L: 17.9365 
 
 Surface and Volume Properties
  Accessible surface: 655.343  Positive charged surface: 297.827  Negative charged surface: 357.516  Volume: 360.375
  Hydrophobic surface: 433.864  Hydrophilic surface: 221.479
 
 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.