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CHEMSTAR-ZINC02310504

 MMsINC code: MMs01080965
Type: Neutral
Formula: C16H20ClN3O2
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)NCCCN(C)C
InChI:   InChI=1/C16H20ClN3O2/c1-11-14(16(21)18-9-6-10-20(2)3)15(19-22-11)12-7-4-5-8-13(12)17/h4-5,7-8H,6,9-10H2,1-3H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.808 g/mol  logS: -3.71988  SlogP: 2.98492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982589  Sterimol/B1: 2.21121  Sterimol/B2: 4.15569  Sterimol/B3: 4.41393
  Sterimol/B4: 10.3134  Sterimol/L: 14.5983 
 
 Surface and Volume Properties
  Accessible surface: 591.914  Positive charged surface: 374.221  Negative charged surface: 217.693  Volume: 308.25
  Hydrophobic surface: 536.769  Hydrophilic surface: 55.145
 
 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


MMs01080966
CHEMSTAR-ZINC02310504