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CHEMBRIDGE-ZINC04980887

 MMsINC code: MMs00818209
Type: Ionized
Formula: C23H34N3O+
SMILES:   Oc1cc(N(CC)CC)ccc1C[NH+]1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C23H33N3O/c1-5-25(6-2)21-11-10-20(23(27)16-21)17-24-12-14-26(15-13-24)22-9-7-8-18(3)19(22)4/h7-11,16,27H,5-6,12-15,17H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.545 g/mol  logS: -3.9568  SlogP: 3.02674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682293  Sterimol/B1: 3.09982  Sterimol/B2: 4.29907  Sterimol/B3: 4.4858
  Sterimol/B4: 6.33448  Sterimol/L: 19.6726 
 
 Surface and Volume Properties
  Accessible surface: 681.09  Positive charged surface: 508.253  Negative charged surface: 172.837  Volume: 404.125
  Hydrophobic surface: 575.782  Hydrophilic surface: 105.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00818208
CHEMBRIDGE-ZINC04980887