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PUBCHEM-ZINC03100359

 MMsINC code: MMs02993555
Type: Ionized
Formula: C20H32N4O4+2
SMILES:   OCC[NH+]1CCN(CC1)C(=O)c1ccc(cc1)C(=O)N1CC[NH+](CC1)CCO
InChI:   InChI=1/C20H30N4O4/c25-15-13-21-5-9-23(10-6-21)19(27)17-1-2-18(4-3-17)20(28)24-11-7-22(8-12-24)14-16-26/h1-4,25-26H,5-16H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.5 g/mol  logS: -1.10476  SlogP: -3.6474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473666  Sterimol/B1: 2.42729  Sterimol/B2: 4.13579  Sterimol/B3: 4.89778
  Sterimol/B4: 6.09022  Sterimol/L: 21.2714 
 
 Surface and Volume Properties
  Accessible surface: 688.456  Positive charged surface: 566.218  Negative charged surface: 122.238  Volume: 393
  Hydrophobic surface: 497.044  Hydrophilic surface: 191.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02993554
PUBCHEM-ZINC03100359