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PUBCHEM-ZINC03714691

 MMsINC code: MMs03054898
Type: Ionized
Formula: C19H34N2O3+2
SMILES:   O(C)c1c(OC)c(OC)ccc1C([NH+]1CCC[NH2+]CC1)CCCC
InChI:   InChI=1/C19H32N2O3/c1-5-6-8-16(21-13-7-11-20-12-14-21)15-9-10-17(22-2)19(24-4)18(15)23-3/h9-10,16,20H,5-8,11-14H2,1-4H3/p+2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.492 g/mol  logS: -3.03566  SlogP: 0.8912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286902  Sterimol/B1: 2.71646  Sterimol/B2: 4.54678  Sterimol/B3: 5.29402
  Sterimol/B4: 9.02454  Sterimol/L: 15.2688 
 
 Surface and Volume Properties
  Accessible surface: 629.319  Positive charged surface: 566.203  Negative charged surface: 63.1157  Volume: 365.125
  Hydrophobic surface: 539.144  Hydrophilic surface: 90.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03054897
PUBCHEM-ZINC03714691