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ASINEX-ZINC04498176

 MMsINC code: MMs00343412
Type: Neutral
Formula: C17H24ClN3O3
SMILES:   Clc1ccc(cc1)C(=O)NCCNC1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C17H24ClN3O3/c1-2-24-17(23)21-11-7-15(8-12-21)19-9-10-20-16(22)13-3-5-14(18)6-4-13/h3-6,15,19H,2,7-12H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.85 g/mol  logS: -3.05523  SlogP: 2.2803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378354  Sterimol/B1: 2.1799  Sterimol/B2: 2.66076  Sterimol/B3: 4.58501
  Sterimol/B4: 6.92505  Sterimol/L: 21.6348 
 
 Surface and Volume Properties
  Accessible surface: 654.952  Positive charged surface: 431.031  Negative charged surface: 223.922  Volume: 336
  Hydrophobic surface: 538.79  Hydrophilic surface: 116.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00343413
ASINEX-ZINC04498176