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MAYBRIDGE-ZINC00173398

 MMsINC code: MMs02147112
Type: Neutral
Formula: C17H19ClN2O2
SMILES:   Clc1cc(N)c(cc1)C1NCCc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C17H19ClN2O2/c1-21-15-7-10-5-6-20-17(13(10)9-16(15)22-2)12-4-3-11(18)8-14(12)19/h3-4,7-9,17,20H,5-6,19H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.804 g/mol  logS: -3.63308  SlogP: 3.26997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15857  Sterimol/B1: 3.30514  Sterimol/B2: 4.5348  Sterimol/B3: 5.06047
  Sterimol/B4: 6.90052  Sterimol/L: 14.8485 
 
 Surface and Volume Properties
  Accessible surface: 528.773  Positive charged surface: 369.604  Negative charged surface: 159.17  Volume: 297.125
  Hydrophobic surface: 458.206  Hydrophilic surface: 70.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02147113
MAYBRIDGE-ZINC00173398