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FDA-ZINC01530775

 MMsINC code: MMs01725560
Type: Ionized
Formula: C19H26N4O2+2
SMILES:   O(CCCCCOc1ccc(cc1)C(=[NH2+])N)c1ccc(cc1)C(=[NH2+])N
InChI:   InChI=1/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.443 g/mol  logS: -4.74227  SlogP: -0.7565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111602  Sterimol/B1: 2.88685  Sterimol/B2: 2.91475  Sterimol/B3: 2.98675
  Sterimol/B4: 4.8429  Sterimol/L: 24.1808 
 
 Surface and Volume Properties
  Accessible surface: 691.483  Positive charged surface: 513.432  Negative charged surface: 178.051  Volume: 349.875
  Hydrophobic surface: 433.349  Hydrophilic surface: 258.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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:


MMs01725559
FDA-ZINC01530775