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PUBCHEM-ZINC05978252

 MMsINC code: MMs03473599
Type: Neutral
Formula: C15H20ClN3
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1CN(CCCC)C
InChI:   InChI=1/C15H20ClN3/c1-3-4-9-19(2)11-13-10-17-18-15(13)12-5-7-14(16)8-6-12/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.799 g/mol  logS: -3.86604  SlogP: 4.2284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807713  Sterimol/B1: 2.40306  Sterimol/B2: 3.74316  Sterimol/B3: 5.95346
  Sterimol/B4: 6.64662  Sterimol/L: 13.3387 
 
 Surface and Volume Properties
  Accessible surface: 512.985  Positive charged surface: 325.17  Negative charged surface: 187.815  Volume: 280.125
  Hydrophobic surface: 424.297  Hydrophilic surface: 88.688
 
 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


MMs03473600
PUBCHEM-ZINC05978252