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ASINEX-ZINC04231286

 MMsINC code: MMs00320851
Type: Neutral
Formula: C21H22ClN3O4
SMILES:   Clc1ccccc1NC(=O)N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCO
InChI:   InChI=1/C21H22ClN3O4/c1-29-16-8-7-14-11-15(20(27)23-19(14)12-16)13-25(9-4-10-26)21(28)24-18-6-3-2-5-17(18)22/h2-3,5-8,11-12,26H,4,9-10,13H2,1H3,(H,23,27)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.877 g/mol  logS: -4.74034  SlogP: 3.6006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829636  Sterimol/B1: 4.16888  Sterimol/B2: 4.79933  Sterimol/B3: 5.96059
  Sterimol/B4: 7.26106  Sterimol/L: 16.865 
 
 Surface and Volume Properties
  Accessible surface: 678.99  Positive charged surface: 426.489  Negative charged surface: 252.501  Volume: 377.125
  Hydrophobic surface: 541.477  Hydrophilic surface: 137.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.