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PUBCHEM-ZINC03724406

 MMsINC code: MMs03057450
Type: Neutral
Formula: C15H23ClN2
SMILES:   Clc1ccc(cc1)C(N1CCNCC1)CCCC
InChI:   InChI=1/C15H23ClN2/c1-2-3-4-15(18-11-9-17-10-12-18)13-5-7-14(16)8-6-13/h5-8,15,17H,2-4,9-12H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.816 g/mol  logS: -3.46582  SlogP: 3.572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125606  Sterimol/B1: 2.75667  Sterimol/B2: 3.519  Sterimol/B3: 3.65991
  Sterimol/B4: 9.27236  Sterimol/L: 13.2697 
 
 Surface and Volume Properties
  Accessible surface: 519.107  Positive charged surface: 365.044  Negative charged surface: 154.064  Volume: 277.875
  Hydrophobic surface: 463.282  Hydrophilic surface: 55.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03057451
PUBCHEM-ZINC03724406