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ASINEX-ZINC00906289

 MMsINC code: MMs00215107
Type: Tautomer
Formula: C21H18ClN3O4
SMILES:   Clc1ccc(cc1)C1N(CCCn2ccnc2)C(=O)C(O)=C1C(=O)c1occc1
InChI:   InChI=1/C21H18ClN3O4/c22-15-6-4-14(5-7-15)18-17(19(26)16-3-1-12-29-16)20(27)21(28)25(18)10-2-9-24-11-8-23-13-24/h1,3-8,11-13,18,27H,2,9-10H2/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.845 g/mol  logS: -4.8428  SlogP: 4.16  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12219  Sterimol/B1: 3.33487  Sterimol/B2: 4.8767  Sterimol/B3: 5.98208
  Sterimol/B4: 6.04294  Sterimol/L: 16.8568 
 
 Surface and Volume Properties
  Accessible surface: 639.318  Positive charged surface: 361.139  Negative charged surface: 278.178  Volume: 369.125
  Hydrophobic surface: 495.355  Hydrophilic surface: 143.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00215106
ASINEX-ZINC00906289