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IFLAB-ZINC01454851

 MMsINC code: MMs01984534
Type: Neutral
Formula: C19H24ClN3O2
SMILES:   Clc1ccc(OCC(O)CN2CCN(CC2)c2ncccc2)cc1C
InChI:   InChI=1/C19H24ClN3O2/c1-15-12-17(5-6-18(15)20)25-14-16(24)13-22-8-10-23(11-9-22)19-4-2-3-7-21-19/h2-7,12,16,24H,8-11,13-14H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.873 g/mol  logS: -2.94908  SlogP: 2.60532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275059  Sterimol/B1: 2.12927  Sterimol/B2: 3.07017  Sterimol/B3: 3.68417
  Sterimol/B4: 6.14056  Sterimol/L: 21.4853 
 
 Surface and Volume Properties
  Accessible surface: 648.471  Positive charged surface: 434.392  Negative charged surface: 214.079  Volume: 347.625
  Hydrophobic surface: 578.653  Hydrophilic surface: 69.818
 
 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


MMs01984535
IFLAB-ZINC01454851