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TOSLAB-ZINC04818109

 MMsINC code: MMs03949223
Type: Ionized
Formula: C19H22N5O4+
SMILES:   O(CC)c1ccc(N2C(=O)\C(=C(\NCCc3[nH+]c[nH]c3)/C)\C(=O)NC2=O)cc
1
InChI:   InChI=1/C19H21N5O4/c1-3-28-15-6-4-14(5-7-15)24-18(26)16(17(25)23-19(24)27)12(2)21-9-8-13-10-20-11-22-13/h4-7,10-11,21H,3,8-9H2,1-2H3,(H,20,22)(H,23,25,27)/p+1/b16-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.416 g/mol  logS: -3.54063  SlogP: 0.91657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299838  Sterimol/B1: 2.5238  Sterimol/B2: 3.42786  Sterimol/B3: 3.56456
  Sterimol/B4: 10.0382  Sterimol/L: 18.2649 
 
 Surface and Volume Properties
  Accessible surface: 679.892  Positive charged surface: 498.98  Negative charged surface: 180.912  Volume: 358.25
  Hydrophobic surface: 409.859  Hydrophilic surface: 270.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs03949220
TOSLAB-ZINC04818109