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ENAMINE-ZINC03336328

 MMsINC code: MMs01380042
Type: Neutral
Formula: C17H20N5O3+
SMILES:   O=C1N(c2c(NC1=O)cc(cc2)C(=O)NCCCn1cc[nH+]c1)CC
InChI:   InChI=1/C17H19N5O3/c1-2-22-14-5-4-12(10-13(14)20-16(24)17(22)25)15(23)19-6-3-8-21-9-7-18-11-21/h4-5,7,9-11H,2-3,6,8H2,1H3,(H,19,23)(H,20,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.379 g/mol  logS: -2.7752  SlogP: 0.6937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351387  Sterimol/B1: 2.54349  Sterimol/B2: 2.59535  Sterimol/B3: 4.52733
  Sterimol/B4: 7.03757  Sterimol/L: 18.7741 
 
 Surface and Volume Properties
  Accessible surface: 622.392  Positive charged surface: 461.998  Negative charged surface: 160.394  Volume: 323.875
  Hydrophobic surface: 332.775  Hydrophilic surface: 289.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01380043
ENAMINE-ZINC03336328