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CHEMBRIDGE-ZINC03683517

 MMsINC code: MMs00754328
Type: Ionized
Formula: C16H33N3O+2
SMILES:   O=C(N(CC)CC)C1CCC[NH+](C1)C1CC[NH+](CC1)C
InChI:   InChI=1/C16H31N3O/c1-4-18(5-2)16(20)14-7-6-10-19(13-14)15-8-11-17(3)12-9-15/h14-15H,4-13H2,1-3H3/p+2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.46 g/mol  logS: -0.91978  SlogP: -1.1732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105808  Sterimol/B1: 2.20899  Sterimol/B2: 4.324  Sterimol/B3: 4.4463
  Sterimol/B4: 6.06432  Sterimol/L: 16.6084 
 
 Surface and Volume Properties
  Accessible surface: 563.422  Positive charged surface: 480.862  Negative charged surface: 82.5594  Volume: 320
  Hydrophobic surface: 440.835  Hydrophilic surface: 122.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs00754327
CHEMBRIDGE-ZINC03683517