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PUBCHEM-ZINC06092840

 MMsINC code: MMs03539005
Type: Ionized
Formula: C17H28N2O2+2
SMILES:   O(C(=O)C1CCC(CC1)C[NH3+])c1ccc(cc1)CCC[NH3+]
InChI:   InChI=1/C17H26N2O2/c18-11-1-2-13-5-9-16(10-6-13)21-17(20)15-7-3-14(12-19)4-8-15/h5-6,9-10,14-15H,1-4,7-8,11-12,18-19H2/p+2/t14-,15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.423 g/mol  logS: -2.09051  SlogP: 0.81477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263884  Sterimol/B1: 2.74572  Sterimol/B2: 2.76538  Sterimol/B3: 3.63332
  Sterimol/B4: 4.92634  Sterimol/L: 20.434 
 
 Surface and Volume Properties
  Accessible surface: 606.62  Positive charged surface: 491.526  Negative charged surface: 115.094  Volume: 313.25
  Hydrophobic surface: 421.148  Hydrophilic surface: 185.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03539004
PUBCHEM-ZINC06092840