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PUBCHEM-ZINC00513375

 MMsINC code: MMs02697057
Type: Neutral
Formula: C18H20ClN3O
SMILES:   Clc1ccc(cc1)Cn1c2c(nc1NC(CO)(C)C)cccc2
InChI:   InChI=1/C18H20ClN3O/c1-18(2,12-23)21-17-20-15-5-3-4-6-16(15)22(17)11-13-7-9-14(19)10-8-13/h3-10,23H,11-12H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.831 g/mol  logS: -5.05086  SlogP: 4.1872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138015  Sterimol/B1: 2.5308  Sterimol/B2: 5.29914  Sterimol/B3: 6.24116
  Sterimol/B4: 7.09935  Sterimol/L: 13.2181 
 
 Surface and Volume Properties
  Accessible surface: 562.829  Positive charged surface: 319.095  Negative charged surface: 243.734  Volume: 318.125
  Hydrophobic surface: 459.494  Hydrophilic surface: 103.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.