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ENAMINE-ZINC03486659

 MMsINC code: MMs01468819
Type: Neutral
Formula: C19H22ClN3O2
SMILES:   Clc1ccc(cc1)C(NC(=O)N)CC(=O)NCCCc1ccccc1
InChI:   InChI=1/C19H22ClN3O2/c20-16-10-8-15(9-11-16)17(23-19(21)25)13-18(24)22-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,17H,4,7,12-13H2,(H,22,24)(H3,21,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.857 g/mol  logS: -4.29814  SlogP: 3.28397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550982  Sterimol/B1: 3.35006  Sterimol/B2: 4.23178  Sterimol/B3: 4.25293
  Sterimol/B4: 6.67186  Sterimol/L: 20.1195 
 
 Surface and Volume Properties
  Accessible surface: 663.076  Positive charged surface: 385.327  Negative charged surface: 277.749  Volume: 346.375
  Hydrophobic surface: 513.008  Hydrophilic surface: 150.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.