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NCID-ZINC01643639

 MMsINC code: MMs02285037
Type: Neutral
Formula: C26H30N4O4
SMILES:   O=C(Nc1cc(ccc1)C[N+]([O-])(C)C)c1ccc(cc1)C(=O)Nc1cc(ccc1)C[N
+]([O-])(C)C
InChI:   InChI=1/C26H30N4O4/c1-29(2,33)17-19-7-5-9-23(15-19)27-25(31)21-11-13-22(14-12-21)26(32)28-24-10-6-8-20(16-24)18-30(3,4)34/h5-16H,17-18H2,1-4H3,(H,27,31)(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.55 g/mol  logS: -5.73434  SlogP: 4.8724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493135  Sterimol/B1: 2.48893  Sterimol/B2: 3.69859  Sterimol/B3: 6.15092
  Sterimol/B4: 6.28566  Sterimol/L: 23.0294 
 
 Surface and Volume Properties
  Accessible surface: 776.975  Positive charged surface: 529.006  Negative charged surface: 247.969  Volume: 450.125
  Hydrophobic surface: 644.448  Hydrophilic surface: 132.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.