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COMGENEX-ZINC04345587

 MMsINC code: MMs01131266
Type: Neutral
Formula: C18H24Cl2N+
SMILES:   Clc1cc(Cl)ccc1CC[NH2+]CC=1CCC(CC=1)C(C)=C
InChI:   InChI=1/C18H23Cl2N/c1-13(2)15-5-3-14(4-6-15)12-21-10-9-16-7-8-17(19)11-18(16)20/h3,7-8,11,15,21H,1,4-6,9-10,12H2,2H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.303 g/mol  logS: -5.41126  SlogP: 4.40187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481601  Sterimol/B1: 2.09759  Sterimol/B2: 3.42477  Sterimol/B3: 4.97665
  Sterimol/B4: 4.98109  Sterimol/L: 20.4047 
 
 Surface and Volume Properties
  Accessible surface: 612.015  Positive charged surface: 354.881  Negative charged surface: 257.134  Volume: 330.875
  Hydrophobic surface: 535.304  Hydrophilic surface: 76.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs01131267
COMGENEX-ZINC04345587