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PUBCHEM-ZINC05231401

 MMsINC code: MMs03226326
Type: Neutral
Formula: C18H23ClN3O2+
SMILES:   Clc1ccc(cc1)C1n2[n+](CC3(O)C1(O)CCCC3(C)C)cnc2
InChI:   InChI=1/C18H23ClN3O2/c1-16(2)8-3-9-17(23)15(13-4-6-14(19)7-5-13)22-12-20-11-21(22)10-18(16,17)24/h4-7,11-12,15,23-24H,3,8-10H2,1-2H3/q+1/t15-,17+,18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.854 g/mol  logS: -3.35242  SlogP: 2.4612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189668  Sterimol/B1: 3.45999  Sterimol/B2: 4.03742  Sterimol/B3: 5.22119
  Sterimol/B4: 5.81857  Sterimol/L: 14.6286 
 
 Surface and Volume Properties
  Accessible surface: 523.006  Positive charged surface: 331.666  Negative charged surface: 191.339  Volume: 320.625
  Hydrophobic surface: 408.644  Hydrophilic surface: 114.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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: no related molecules available.