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PUBCHEM-ZINC06205220

 MMsINC code: MMs03612929
Type: Ionized
Formula: C17H31N3O+2
SMILES:   O(CC[NH+](CC)CC)c1cc(ccc1)C[NH+]1CCNCC1
InChI:   InChI=1/C17H29N3O/c1-3-19(4-2)12-13-21-17-7-5-6-16(14-17)15-20-10-8-18-9-11-20/h5-7,14,18H,3-4,8-13,15H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.455 g/mol  logS: -1.72602  SlogP: -0.7554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086079  Sterimol/B1: 2.80926  Sterimol/B2: 4.94669  Sterimol/B3: 5.14295
  Sterimol/B4: 6.17889  Sterimol/L: 15.6985 
 
 Surface and Volume Properties
  Accessible surface: 603.887  Positive charged surface: 501.321  Negative charged surface: 102.565  Volume: 330.5
  Hydrophobic surface: 493.558  Hydrophilic surface: 110.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03612928
PUBCHEM-ZINC06205220