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CHEMDIV-ZINC06768335

 MMsINC code: MMs01017806
Type: Neutral
Formula: C19H18ClN3O3
SMILES:   Clc1c2c(n(nc2)CC(=O)NC(C)c2cc3OCCOc3cc2)ccc1
InChI:   InChI=1/C19H18ClN3O3/c1-12(13-5-6-17-18(9-13)26-8-7-25-17)22-19(24)11-23-16-4-2-3-15(20)14(16)10-21-23/h2-6,9-10,12H,7-8,11H2,1H3,(H,22,24)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.824 g/mol  logS: -4.81318  SlogP: 3.7002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516779  Sterimol/B1: 2.31674  Sterimol/B2: 2.32773  Sterimol/B3: 5.23454
  Sterimol/B4: 6.70193  Sterimol/L: 19.7004 
 
 Surface and Volume Properties
  Accessible surface: 624.269  Positive charged surface: 382.326  Negative charged surface: 237.375  Volume: 336.625
  Hydrophobic surface: 534.145  Hydrophilic surface: 90.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.