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CHEMBRIDGE-ZINC04980956

 MMsINC code: MMs00818276
Type: Neutral
Formula: C20H33N2+
SMILES:   [NH+]1(C2C(CCCC2)CCC1)Cc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C20H32N2/c1-3-21(4-2)19-13-11-17(12-14-19)16-22-15-7-9-18-8-5-6-10-20(18)22/h11-14,18,20H,3-10,15-16H2,1-2H3/p+1/t18-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.498 g/mol  logS: -3.71185  SlogP: 3.5367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726956  Sterimol/B1: 2.68056  Sterimol/B2: 3.59404  Sterimol/B3: 3.95032
  Sterimol/B4: 6.40726  Sterimol/L: 16.7076 
 
 Surface and Volume Properties
  Accessible surface: 596.307  Positive charged surface: 478.543  Negative charged surface: 117.763  Volume: 342.875
  Hydrophobic surface: 533.024  Hydrophilic surface: 63.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs00818277
CHEMBRIDGE-ZINC04980956