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PUBCHEM-ZINC02861633

 MMsINC code: MMs02944450
Type: Neutral
Formula: C23H28N4O5
SMILES:   O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccccc1N1CCN(CC1)C(=O)C(C)
C
InChI:   InChI=1/C23H28N4O5/c1-4-32-21-10-9-17(15-20(21)27(30)31)22(28)24-18-7-5-6-8-19(18)25-11-13-26(14-12-25)23(29)16(2)3/h5-10,15-16H,4,11-14H2,1-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.5 g/mol  logS: -5.07642  SlogP: 3.5504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667971  Sterimol/B1: 2.39886  Sterimol/B2: 3.53398  Sterimol/B3: 4.50629
  Sterimol/B4: 11.4996  Sterimol/L: 17.8012 
 
 Surface and Volume Properties
  Accessible surface: 728.096  Positive charged surface: 458.055  Negative charged surface: 270.041  Volume: 417.125
  Hydrophobic surface: 525.406  Hydrophilic surface: 202.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.