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PUBCHEM-ZINC02020768

 MMsINC code: MMs02856071
Type: Neutral
Formula: C19H24ClN
SMILES:   Clc1ccc(cc1)CCC(N(CC)CC)c1ccccc1
InChI:   InChI=1/C19H24ClN/c1-3-21(4-2)19(17-8-6-5-7-9-17)15-12-16-10-13-18(20)14-11-16/h5-11,13-14,19H,3-4,12,15H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.861 g/mol  logS: -4.67618  SlogP: 5.45117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246495  Sterimol/B1: 2.11893  Sterimol/B2: 3.60099  Sterimol/B3: 5.37132
  Sterimol/B4: 8.07625  Sterimol/L: 15.1563 
 
 Surface and Volume Properties
  Accessible surface: 555.686  Positive charged surface: 314.716  Negative charged surface: 240.97  Volume: 313.5
  Hydrophobic surface: 524.259  Hydrophilic surface: 31.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02856072
PUBCHEM-ZINC02020768