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IFLAB-ZINC01015817

 MMsINC code: MMs01982909
Type: Neutral
Formula: C19H24ClN3O2
SMILES:   Clc1ccc(cc1)COCC(O)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C19H24ClN3O2/c20-17-6-4-16(5-7-17)14-25-15-18(24)13-22-9-11-23(12-10-22)19-3-1-2-8-21-19/h1-8,18,24H,9-15H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.873 g/mol  logS: -2.85443  SlogP: 2.7011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388176  Sterimol/B1: 3.60174  Sterimol/B2: 3.81077  Sterimol/B3: 4.58776
  Sterimol/B4: 4.60893  Sterimol/L: 21.0705 
 
 Surface and Volume Properties
  Accessible surface: 665.388  Positive charged surface: 447.25  Negative charged surface: 218.138  Volume: 350.375
  Hydrophobic surface: 588.083  Hydrophilic surface: 77.305
 
 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


MMs01982910
IFLAB-ZINC01015817