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ASINEX-ZINC04976773

 MMsINC code: MMs00420397
Type: Neutral
Formula: C18H26ClN3O2
SMILES:   Clc1ccc(N2CC(CC2=O)C(=O)NCCCN(CC)CC)cc1
InChI:   InChI=1/C18H26ClN3O2/c1-3-21(4-2)11-5-10-20-18(24)14-12-17(23)22(13-14)16-8-6-15(19)7-9-16/h6-9,14H,3-5,10-13H2,1-2H3,(H,20,24)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.878 g/mol  logS: -2.92916  SlogP: 2.541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561208  Sterimol/B1: 2.33137  Sterimol/B2: 3.67068  Sterimol/B3: 4.45424
  Sterimol/B4: 7.11557  Sterimol/L: 19.7989 
 
 Surface and Volume Properties
  Accessible surface: 655.199  Positive charged surface: 415.379  Negative charged surface: 239.82  Volume: 345.375
  Hydrophobic surface: 536.051  Hydrophilic surface: 119.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00420398
ASINEX-ZINC04976773