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PUBCHEM-ZINC02032412

 MMsINC code: MMs02859380
Type: Neutral
Formula: C17H21Cl2N
SMILES:   Clc1cc(ccc1Cl)C=1C2CCC(CC2)C=1CN(C)C
InChI:   InChI=1/C17H21Cl2N/c1-20(2)10-14-11-3-5-12(6-4-11)17(14)13-7-8-15(18)16(19)9-13/h7-9,11-12H,3-6,10H2,1-2H3/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.268 g/mol  logS: -5.43488  SlogP: 5.1286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287421  Sterimol/B1: 2.89946  Sterimol/B2: 4.07118  Sterimol/B3: 4.55943
  Sterimol/B4: 7.51192  Sterimol/L: 13.1705 
 
 Surface and Volume Properties
  Accessible surface: 517.035  Positive charged surface: 327.179  Negative charged surface: 189.855  Volume: 297.875
  Hydrophobic surface: 512.856  Hydrophilic surface: 4.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02859381
PUBCHEM-ZINC02032412