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PUBCHEM-ZINC03607522

 MMsINC code: MMs03020561
Type: Neutral
Formula: C14H21Cl2N
SMILES:   Clc1cc(Cl)ccc1C(C(CC)C)CN(C)C
InChI:   InChI=1/C14H21Cl2N/c1-5-10(2)13(9-17(3)4)12-7-6-11(15)8-14(12)16/h6-8,10,13H,5,9H2,1-4H3/t10-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.235 g/mol  logS: -4.53381  SlogP: 4.6847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277608  Sterimol/B1: 3.5847  Sterimol/B2: 3.75279  Sterimol/B3: 4.90689
  Sterimol/B4: 8.24189  Sterimol/L: 12.033 
 
 Surface and Volume Properties
  Accessible surface: 491.682  Positive charged surface: 298.441  Negative charged surface: 193.241  Volume: 271.5
  Hydrophobic surface: 450.987  Hydrophilic surface: 40.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03020562
PUBCHEM-ZINC03607522