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CHEMDIV-ZINC03907663

 MMsINC code: MMs00919729
Type: Neutral
Formula: C17H22ClN3O2
SMILES:   Clc1ccc(cc1)-c1onc(c1)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C17H22ClN3O2/c1-3-21(4-2)11-5-10-19-17(22)15-12-16(23-20-15)13-6-8-14(18)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.835 g/mol  logS: -4.21383  SlogP: 3.4567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211692  Sterimol/B1: 2.25505  Sterimol/B2: 2.39047  Sterimol/B3: 4.6577
  Sterimol/B4: 6.17988  Sterimol/L: 21.0743 
 
 Surface and Volume Properties
  Accessible surface: 626.677  Positive charged surface: 370.712  Negative charged surface: 255.965  Volume: 325.25
  Hydrophobic surface: 498.093  Hydrophilic surface: 128.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00919730
CHEMDIV-ZINC03907663