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IBS-ZINC06624547

 MMsINC code: MMs01958660
Type: Neutral
Formula: C19H16ClN3O
SMILES:   Clc1cc2c3c([nH]c2cc1)C1(NCC3)c2c(N(C)C1=O)cccc2
InChI:   InChI=1/C19H16ClN3O/c1-23-16-5-3-2-4-14(16)19(18(23)24)17-12(8-9-21-19)13-10-11(20)6-7-15(13)22-17/h2-7,10,21-22H,8-9H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.81 g/mol  logS: -4.4992  SlogP: 3.49847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227483  Sterimol/B1: 2.22727  Sterimol/B2: 4.75766  Sterimol/B3: 5.27833
  Sterimol/B4: 7.01964  Sterimol/L: 14.84 
 
 Surface and Volume Properties
  Accessible surface: 545.528  Positive charged surface: 316.241  Negative charged surface: 223.692  Volume: 306.875
  Hydrophobic surface: 487.666  Hydrophilic surface: 57.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01958661
IBS-ZINC06624547