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CHEMBRIDGE-ZINC04981005

 MMsINC code: MMs00818332
Type: Neutral
Formula: C21H29ClN3+
SMILES:   Clc1cc(N2CC[NH+](CC2)Cc2ccc(N(CC)CC)cc2)ccc1
InChI:   InChI=1/C21H28ClN3/c1-3-24(4-2)20-10-8-18(9-11-20)17-23-12-14-25(15-13-23)21-7-5-6-19(22)16-21/h5-11,16H,3-4,12-15,17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.937 g/mol  logS: -4.41865  SlogP: 3.3577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627724  Sterimol/B1: 2.18521  Sterimol/B2: 2.41845  Sterimol/B3: 6.09601
  Sterimol/B4: 7.12544  Sterimol/L: 19.0904 
 
 Surface and Volume Properties
  Accessible surface: 666.76  Positive charged surface: 448.743  Negative charged surface: 218.017  Volume: 376.5
  Hydrophobic surface: 583.101  Hydrophilic surface: 83.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00818333
CHEMBRIDGE-ZINC04981005