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PUBCHEM-ZINC05162976

MMsINC code: MMs03218520

Type: Neutral
Formula: C14H15ClN2
SMILES:   Clc1ccc(cc1)C(CCN)c1ncccc1
InChI:   InChI=1/C14H15ClN2/c15-12-6-4-11(5-7-12)13(8-9-16)14-3-1-2-10-17-14/h1-7,10,13H,8-9,16H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.6396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.741 g/mol  logS: -2.58457  SlogP: 3.2157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252508  Sterimol/B1: 2.80138  Sterimol/B2: 3.29563  Sterimol/B3: 4.93279
  Sterimol/B4: 7.20677  Sterimol/L: 12.4962 
 
 Surface and Volume Properties
  Accessible surface: 470.876  Positive charged surface: 279.225  Negative charged surface: 191.651  Volume: 241.375
  Hydrophobic surface: 395.905  Hydrophilic surface: 74.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03218521
PUBCHEM-ZINC05162976