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NANOSIN-ZINC04748795

 MMsINC code: MMs02211576
Type: Neutral
Formula: C18H18Cl3N3O2
SMILES:   Clc1cc(Cl)cc(C(=O)Nc2cc(Cl)c(N3CCN(CC3)C)cc2)c1O
InChI:   InChI=1/C18H18Cl3N3O2/c1-23-4-6-24(7-5-23)16-3-2-12(10-14(16)20)22-18(26)13-8-11(19)9-15(21)17(13)25/h2-3,8-10,25H,4-7H2,1H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.72 g/mol  logS: -5.16993  SlogP: 4.3565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312539  Sterimol/B1: 3.12499  Sterimol/B2: 4.09149  Sterimol/B3: 4.2674
  Sterimol/B4: 5.1356  Sterimol/L: 19.4037 
 
 Surface and Volume Properties
  Accessible surface: 641.324  Positive charged surface: 350.065  Negative charged surface: 291.259  Volume: 353.5
  Hydrophobic surface: 558.41  Hydrophilic surface: 82.914
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02211577
NANOSIN-ZINC04748795