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PUBCHEM-ZINC00624012

 MMsINC code: MMs02714784
Type: Neutral
Formula: C20H25ClN2O3
SMILES:   Clc1cc(cc(OCC)c1OC)CNc1ccc(NC(=O)C(C)C)cc1
InChI:   InChI=1/C20H25ClN2O3/c1-5-26-18-11-14(10-17(21)19(18)25-4)12-22-15-6-8-16(9-7-15)23-20(24)13(2)3/h6-11,13,22H,5,12H2,1-4H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.884 g/mol  logS: -4.72449  SlogP: 5.2203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347999  Sterimol/B1: 2.45645  Sterimol/B2: 3.14101  Sterimol/B3: 4.46115
  Sterimol/B4: 9.46267  Sterimol/L: 20.8019 
 
 Surface and Volume Properties
  Accessible surface: 693.272  Positive charged surface: 458.933  Negative charged surface: 234.339  Volume: 365.875
  Hydrophobic surface: 567.452  Hydrophilic surface: 125.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.