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ASINEX-ZINC00049000

 MMsINC code: MMs00064581
Type: Neutral
Formula: C16H18ClN3O3
SMILES:   Clc1ccc(N2C(=O)C(N3CCC(CC3)C(=O)N)CC2=O)cc1
InChI:   InChI=1/C16H18ClN3O3/c17-11-1-3-12(4-2-11)20-14(21)9-13(16(20)23)19-7-5-10(6-8-19)15(18)22/h1-4,10,13H,5-9H2,(H2,18,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.791 g/mol  logS: -3.11865  SlogP: 1.1692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125948  Sterimol/B1: 2.7621  Sterimol/B2: 4.29362  Sterimol/B3: 5.10563
  Sterimol/B4: 5.11851  Sterimol/L: 16.0314 
 
 Surface and Volume Properties
  Accessible surface: 548.365  Positive charged surface: 307.88  Negative charged surface: 240.485  Volume: 296
  Hydrophobic surface: 386.441  Hydrophilic surface: 161.924
 
 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


MMs00064582
ASINEX-ZINC00049000