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ASINEX-ZINC04714006

 MMsINC code: MMs00363571
Type: Neutral
Formula: C21H21Cl2N3O2
SMILES:   Clc1cc(N2C(=O)C(N3CCN(CC3)Cc3ccccc3)CC2=O)cc(Cl)c1
InChI:   InChI=1/C21H21Cl2N3O2/c22-16-10-17(23)12-18(11-16)26-20(27)13-19(21(26)28)25-8-6-24(7-9-25)14-15-4-2-1-3-5-15/h1-5,10-12,19H,6-9,13-14H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.324 g/mol  logS: -5.08015  SlogP: 3.7095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135645  Sterimol/B1: 3.5416  Sterimol/B2: 4.01573  Sterimol/B3: 4.59238
  Sterimol/B4: 7.90099  Sterimol/L: 15.9743 
 
 Surface and Volume Properties
  Accessible surface: 661.868  Positive charged surface: 343.995  Negative charged surface: 317.873  Volume: 373.75
  Hydrophobic surface: 591.119  Hydrophilic surface: 70.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00363572
ASINEX-ZINC04714006