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PUBCHEM-ZINC05285367

 MMsINC code: MMs03233089
Type: Ionized
Formula: C21H26N4O2+2
SMILES:   Oc1cc(ccc1O)-c1[nH]c2[n+](c1)c1c(n2CC[NH+](CC)CC)cccc1
InChI:   InChI=1/C21H24N4O2/c1-3-23(4-2)11-12-24-17-7-5-6-8-18(17)25-14-16(22-21(24)25)15-9-10-19(26)20(27)13-15/h5-10,13-14,26-27H,3-4,11-12H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -4.56029  SlogP: 1.9774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713543  Sterimol/B1: 2.6112  Sterimol/B2: 3.71159  Sterimol/B3: 4.68792
  Sterimol/B4: 10.098  Sterimol/L: 16.6824 
 
 Surface and Volume Properties
  Accessible surface: 656.523  Positive charged surface: 456.441  Negative charged surface: 200.082  Volume: 368.75
  Hydrophobic surface: 459.482  Hydrophilic surface: 197.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03233087
PUBCHEM-ZINC05285367