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IBS-ZINC05204712

 MMsINC code: MMs01929362
Type: Neutral
Formula: C18H23ClN2O3
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)CNC(CC)CO
InChI:   InChI=1/C18H23ClN2O3/c1-3-15(11-22)20-9-13-4-6-16(17(8-13)23-2)24-12-14-5-7-18(19)21-10-14/h4-8,10,15,20,22H,3,9,11-12H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.846 g/mol  logS: -3.10789  SlogP: 3.7159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559033  Sterimol/B1: 3.37381  Sterimol/B2: 4.36214  Sterimol/B3: 4.71602
  Sterimol/B4: 5.3173  Sterimol/L: 20.3776 
 
 Surface and Volume Properties
  Accessible surface: 653.944  Positive charged surface: 439.013  Negative charged surface: 214.931  Volume: 340.125
  Hydrophobic surface: 530.017  Hydrophilic surface: 123.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01929363
IBS-ZINC05204712