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PUBCHEM-ZINC05455801

 MMsINC code: MMs03274605
Type: Neutral
Formula: C17H23Cl2N
SMILES:   Clc1cc(Cl)ccc1CNC1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C17H23Cl2N/c1-16(2)12-6-7-17(16,3)15(8-12)20-10-11-4-5-13(18)9-14(11)19/h4-5,9,12,15,20H,6-8,10H2,1-3H3/t12-,15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.979 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: 0.155956  Sterimol/B1: 2.46701  Sterimol/B2: 3.39183  Sterimol/B3: 5.5162
  Sterimol/B4: 5.62496  Sterimol/L: 15.162 
 
 Surface and Volume Properties
  Accessible surface: 519.468  Positive charged surface: 275.955  Negative charged surface: 243.513  Volume: 304.125
  Hydrophobic surface: 467.595  Hydrophilic surface: 51.873
 
 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


MMs03274606
PUBCHEM-ZINC05455801