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ASINEX-ZINC04992837

 MMsINC code: MMs00425059
Type: Neutral
Formula: C19H24ClN3O2
SMILES:   Clc1cc(NC(=O)CC2N(C3C(NC2=O)CCCC3)CC=C)ccc1
InChI:   InChI=1/C19H24ClN3O2/c1-2-10-23-16-9-4-3-8-15(16)22-19(25)17(23)12-18(24)21-14-7-5-6-13(20)11-14/h2,5-7,11,15-17H,1,3-4,8-10,12H2,(H,21,24)(H,22,25)/t15-,16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.873 g/mol  logS: -3.87463  SlogP: 2.9662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899799  Sterimol/B1: 2.34833  Sterimol/B2: 3.55106  Sterimol/B3: 4.09958
  Sterimol/B4: 9.1376  Sterimol/L: 16.2945 
 
 Surface and Volume Properties
  Accessible surface: 609.981  Positive charged surface: 358.655  Negative charged surface: 251.327  Volume: 342
  Hydrophobic surface: 470.261  Hydrophilic surface: 139.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00425060
ASINEX-ZINC04992837