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ASINEX-ZINC02591199

 MMsINC code: MMs00275518
Type: Neutral
Formula: C18H18ClN3O2
SMILES:   Clc1ccc(OCC(=O)NCCc2[nH]c3c(n2)cccc3)cc1C
InChI:   InChI=1/C18H18ClN3O2/c1-12-10-13(6-7-14(12)19)24-11-18(23)20-9-8-17-21-15-4-2-3-5-16(15)22-17/h2-7,10H,8-9,11H2,1H3,(H,20,23)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.814 g/mol  logS: -4.58348  SlogP: 3.26239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161147  Sterimol/B1: 2.22582  Sterimol/B2: 2.71076  Sterimol/B3: 3.57018
  Sterimol/B4: 5.76564  Sterimol/L: 21.6428 
 
 Surface and Volume Properties
  Accessible surface: 632.722  Positive charged surface: 369.265  Negative charged surface: 263.457  Volume: 320.5
  Hydrophobic surface: 530.331  Hydrophilic surface: 102.391
 
 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.