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ASINEX-ZINC04541065

 MMsINC code: MMs00351001
Type: Ionized
Formula: C20H29N4O5+
SMILES:   O(C)c1cc2c(NC(=O)C(C(=O)NCCC[NH+]3CCN(CC3)C)=C2O)cc1OC
InChI:   InChI=1/C20H28N4O5/c1-23-7-9-24(10-8-23)6-4-5-21-19(26)17-18(25)13-11-15(28-2)16(29-3)12-14(13)22-20(17)27/h11-12H,4-10H2,1-3H3,(H,21,26)(H2,22,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.475 g/mol  logS: -2.29419  SlogP: -0.7384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415077  Sterimol/B1: 2.67292  Sterimol/B2: 3.63875  Sterimol/B3: 5.1993
  Sterimol/B4: 6.87471  Sterimol/L: 21.6992 
 
 Surface and Volume Properties
  Accessible surface: 702.162  Positive charged surface: 602.963  Negative charged surface: 99.1985  Volume: 388.375
  Hydrophobic surface: 539.924  Hydrophilic surface: 162.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1
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Parent related molecule:


MMs00351000
ASINEX-ZINC04541065