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PUBCHEM-ZINC01852361

 MMsINC code: MMs02826353
Type: Neutral
Formula: C22H30ClN3O
SMILES:   Clc1cccc(C)c1NC(=O)CN(Cc1ccccc1)CCN(CC)CC
InChI:   InChI=1/C22H30ClN3O/c1-4-25(5-2)14-15-26(16-19-11-7-6-8-12-19)17-21(27)24-22-18(3)10-9-13-20(22)23/h6-13H,4-5,14-17H2,1-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.955 g/mol  logS: -4.69983  SlogP: 4.69732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149377  Sterimol/B1: 3.65148  Sterimol/B2: 5.07842  Sterimol/B3: 5.47727
  Sterimol/B4: 9.34818  Sterimol/L: 15.9734 
 
 Surface and Volume Properties
  Accessible surface: 691.586  Positive charged surface: 444.043  Negative charged surface: 247.544  Volume: 397.625
  Hydrophobic surface: 624.392  Hydrophilic surface: 67.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02826354
PUBCHEM-ZINC01852361