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NANOSIN-ZINC01514244

 MMsINC code: MMs02198124
Type: Neutral
Formula: C22H18ClN3O4
SMILES:   Clc1cc(NC(=O)N2CC(OC2c2ccccc2)c2ccc([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C22H18ClN3O4/c23-17-7-4-8-18(13-17)24-22(27)25-14-20(15-9-11-19(12-10-15)26(28)29)30-21(25)16-5-2-1-3-6-16/h1-13,20-21H,14H2,(H,24,27)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.856 g/mol  logS: -6.55473  SlogP: 5.7434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115511  Sterimol/B1: 2.52104  Sterimol/B2: 3.19218  Sterimol/B3: 5.4978
  Sterimol/B4: 9.74031  Sterimol/L: 18.0917 
 
 Surface and Volume Properties
  Accessible surface: 678.939  Positive charged surface: 310.899  Negative charged surface: 368.04  Volume: 375.5
  Hydrophobic surface: 559.841  Hydrophilic surface: 119.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.