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CHEMDIV-ZINC05022976

 MMsINC code: MMs00979583
Type: Neutral
Formula: C14H20ClN3O2
SMILES:   Clc1cc(NC(=O)CN2CCN(CC2)C)c(OC)cc1
InChI:   InChI=1/C14H20ClN3O2/c1-17-5-7-18(8-6-17)10-14(19)16-12-9-11(15)3-4-13(12)20-2/h3-4,9H,5-8,10H2,1-2H3,(H,16,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.786 g/mol  logS: -2.31626  SlogP: 1.5345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540576  Sterimol/B1: 2.82143  Sterimol/B2: 4.17964  Sterimol/B3: 5.15141
  Sterimol/B4: 5.49102  Sterimol/L: 15.9013 
 
 Surface and Volume Properties
  Accessible surface: 546.202  Positive charged surface: 415.745  Negative charged surface: 130.458  Volume: 284.125
  Hydrophobic surface: 503.028  Hydrophilic surface: 43.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00979584
CHEMDIV-ZINC05022976