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IBS-ZINC02399734

 MMsINC code: MMs01851410
Type: Neutral
Formula: C19H24ClN3O3
SMILES:   Clc1c2c([nH]c(C(OC)=O)c2NC(=O)CN2CCCCC2CC)ccc1
InChI:   InChI=1/C19H24ClN3O3/c1-3-12-7-4-5-10-23(12)11-15(24)22-17-16-13(20)8-6-9-14(16)21-18(17)19(25)26-2/h6,8-9,12,21H,3-5,7,10-11H2,1-2H3,(H,22,24)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.872 g/mol  logS: -4.32683  SlogP: 3.8109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135471  Sterimol/B1: 2.56303  Sterimol/B2: 5.58658  Sterimol/B3: 6.82795
  Sterimol/B4: 7.34346  Sterimol/L: 14.7282 
 
 Surface and Volume Properties
  Accessible surface: 626.57  Positive charged surface: 438.077  Negative charged surface: 184.705  Volume: 349.75
  Hydrophobic surface: 520.697  Hydrophilic surface: 105.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01851411
IBS-ZINC02399734