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NCID-ZINC05215269

 MMsINC code: MMs02449462
Type: Neutral
Formula: C23H26N4O9
SMILES:   O(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(cc1)CC(NC=O)C(=O)
NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C23H26N4O9/c1-14(2)10-19(23(30)35-3)25-22(29)18(24-13-28)11-15-4-7-17(8-5-15)36-21-9-6-16(26(31)32)12-20(21)27(33)34/h4-9,12-14,18-19H,10-11H2,1-3H3,(H,24,28)(H,25,29)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.48 g/mol  logS: -6.99209  SlogP: 2.65627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433069  Sterimol/B1: 3.34586  Sterimol/B2: 3.82352  Sterimol/B3: 4.92052
  Sterimol/B4: 8.0074  Sterimol/L: 20.7872 
 
 Surface and Volume Properties
  Accessible surface: 779.028  Positive charged surface: 447.652  Negative charged surface: 331.376  Volume: 438.75
  Hydrophobic surface: 478.627  Hydrophilic surface: 300.401
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.