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PUBCHEM-ZINC04237730

 MMsINC code: MMs03105578
Type: Neutral
Formula: C21H21ClN2O2
SMILES:   Clc1ccc(cc1)-c1n(nc(C)c1C(O)=O)-c1ccc(cc1)C(CC)C
InChI:   InChI=1/C21H21ClN2O2/c1-4-13(2)15-7-11-18(12-8-15)24-20(16-5-9-17(22)10-6-16)19(21(25)26)14(3)23-24/h5-13H,4H2,1-3H3,(H,25,26)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.864 g/mol  logS: -6.97063  SlogP: 5.71282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659761  Sterimol/B1: 2.48538  Sterimol/B2: 4.44966  Sterimol/B3: 5.17159
  Sterimol/B4: 8.19806  Sterimol/L: 16.027 
 
 Surface and Volume Properties
  Accessible surface: 624.146  Positive charged surface: 334.595  Negative charged surface: 289.551  Volume: 353.875
  Hydrophobic surface: 489.461  Hydrophilic surface: 134.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03105579
PUBCHEM-ZINC04237730