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PUBCHEM-ZINC06535297

 MMsINC code: MMs03786438
Type: Ionized
Formula: C19H26N4O3+2
SMILES:   O(CC(O)CCCOc1ccc(cc1)C(=[NH2+])N)c1ccc(cc1)C(=[NH2+])N
InChI:   InChI=1/C19H24N4O3/c20-18(21)13-3-7-16(8-4-13)25-11-1-2-15(24)12-26-17-9-5-14(6-10-17)19(22)23/h3-10,15,24H,1-2,11-12H2,(H3,20,21)(H3,22,23)/p+2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.442 g/mol  logS: -4.33796  SlogP: -1.7857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132839  Sterimol/B1: 2.94129  Sterimol/B2: 2.98473  Sterimol/B3: 3.31762
  Sterimol/B4: 4.81579  Sterimol/L: 24.0817 
 
 Surface and Volume Properties
  Accessible surface: 691.614  Positive charged surface: 509.584  Negative charged surface: 182.03  Volume: 357.5
  Hydrophobic surface: 399.414  Hydrophilic surface: 292.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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:


MMs03786437
PUBCHEM-ZINC06535297