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PUBCHEM-ZINC04688084

 MMsINC code: MMs03156673
Type: Neutral
Formula: C21H24N4O4
SMILES:   O=C(Nc1cc(NC(=O)CCC)ccc1)c1cc([N+](=O)[O-])c(N2CCCC2)cc1
InChI:   InChI=1/C21H24N4O4/c1-2-6-20(26)22-16-7-5-8-17(14-16)23-21(27)15-9-10-18(19(13-15)25(28)29)24-11-3-4-12-24/h5,7-10,13-14H,2-4,6,11-12H2,1H3,(H,22,26)(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.447 g/mol  logS: -5.55133  SlogP: 4.1859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256368  Sterimol/B1: 2.48965  Sterimol/B2: 3.18025  Sterimol/B3: 3.48636
  Sterimol/B4: 9.88314  Sterimol/L: 19.2442 
 
 Surface and Volume Properties
  Accessible surface: 694.659  Positive charged surface: 439.78  Negative charged surface: 254.88  Volume: 373.875
  Hydrophobic surface: 502.995  Hydrophilic surface: 191.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.