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PUBCHEM-ZINC05456312

 MMsINC code: MMs03274829
Type: Neutral
Formula: C17H23Cl2N
SMILES:   Clc1cc(ccc1Cl)CNC1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C17H23Cl2N/c1-16(2)12-6-7-17(16,3)15(9-12)20-10-11-4-5-13(18)14(19)8-11/h4-5,8,12,15,20H,6-7,9-10H2,1-3H3/t12-,15+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.284 g/mol  logS: -5.39704  SlogP: 5.5642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139243  Sterimol/B1: 2.14896  Sterimol/B2: 3.69988  Sterimol/B3: 5.07933
  Sterimol/B4: 5.52197  Sterimol/L: 15.7075 
 
 Surface and Volume Properties
  Accessible surface: 536.592  Positive charged surface: 290.971  Negative charged surface: 245.621  Volume: 302.75
  Hydrophobic surface: 478.49  Hydrophilic surface: 58.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03274830
PUBCHEM-ZINC05456312