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IBS-ZINC04954912

 MMsINC code: MMs01909096
Type: Tautomer
Formula: C23H25N3O5
SMILES:   OC1=C(C(=O)c2ccccc2)C(N(CCN(CC)CC)C1=O)c1ccc([N+](=O)[O-])cc
1
InChI:   InChI=1/C23H25N3O5/c1-3-24(4-2)14-15-25-20(16-10-12-18(13-11-16)26(30)31)19(22(28)23(25)29)21(27)17-8-6-5-7-9-17/h5-13,20,28H,3-4,14-15H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -5.20514  SlogP: 3.6104  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.237856  Sterimol/B1: 2.68193  Sterimol/B2: 6.35197  Sterimol/B3: 7.04909
  Sterimol/B4: 7.4556  Sterimol/L: 15.3118 
 
 Surface and Volume Properties
  Accessible surface: 703.777  Positive charged surface: 387.18  Negative charged surface: 316.598  Volume: 401.875
  Hydrophobic surface: 472.812  Hydrophilic surface: 230.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01909095
IBS-ZINC04954912