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ASINEX-ZINC00306990

 MMsINC code: MMs00115205
Type: Neutral
Formula: C15H24N4O3+2
SMILES:   O1CC[N+](CC1)(CCNC(=O)c1ccc([n+](c1)C)\C=N\O)C
InChI:   InChI=1/C15H22N4O3/c1-18-12-13(3-4-14(18)11-17-21)15(20)16-5-6-19(2)7-9-22-10-8-19/h3-4,11-12H,5-10H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.382 g/mol  logS: -0.17573  SlogP: -0.115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298282  Sterimol/B1: 2.40839  Sterimol/B2: 3.53898  Sterimol/B3: 3.60363
  Sterimol/B4: 6.56385  Sterimol/L: 18.1354 
 
 Surface and Volume Properties
  Accessible surface: 567.537  Positive charged surface: 457.981  Negative charged surface: 109.556  Volume: 299.25
  Hydrophobic surface: 347.256  Hydrophilic surface: 220.281
 
 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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Ions/Tautomers related molecules: no related molecules available.