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NANOSIN-ZINC04030826

 MMsINC code: MMs02204148
Type: Neutral
Formula: C27H28Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OCCCC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H28Cl2N2O2/c28-23-13-14-25(24(29)20-23)33-19-7-12-26(32)30-15-17-31(18-16-30)27(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13-14,20,27H,7,12,15-19H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.439 g/mol  logS: -6.63664  SlogP: 6.1817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399162  Sterimol/B1: 2.49828  Sterimol/B2: 3.47909  Sterimol/B3: 4.39146
  Sterimol/B4: 8.86303  Sterimol/L: 22.4149 
 
 Surface and Volume Properties
  Accessible surface: 793.842  Positive charged surface: 443.366  Negative charged surface: 350.477  Volume: 461.625
  Hydrophobic surface: 761.008  Hydrophilic surface: 32.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules


MMs02204149
NANOSIN-ZINC04030826