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NCID-ZINC05648436

 MMsINC code: MMs02482952
Type: Ionized
Formula: C21H35N4O5+
SMILES:   O(CC)c1c(OCC)c2ncnc(NCCC[NH+](CCO)CCO)c2cc1OCC
InChI:   InChI=1/C21H34N4O5/c1-4-28-17-14-16-18(20(30-6-3)19(17)29-5-2)23-15-24-21(16)22-8-7-9-25(10-12-26)11-13-27/h14-15,26-27H,4-13H2,1-3H3,(H,22,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.534 g/mol  logS: -3.0451  SlogP: 0.4974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507428  Sterimol/B1: 2.14546  Sterimol/B2: 3.49312  Sterimol/B3: 4.65252
  Sterimol/B4: 10.944  Sterimol/L: 18.7883 
 
 Surface and Volume Properties
  Accessible surface: 778.682  Positive charged surface: 652.278  Negative charged surface: 120.939  Volume: 428.875
  Hydrophobic surface: 532.416  Hydrophilic surface: 246.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs02482951
NCID-ZINC05648436