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PUBCHEM-ZINC05900520

 MMsINC code: MMs03435811
Type: Neutral
Formula: C20H25N6O3+
SMILES:   O=C1N(CC(=O)N)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1cc(C)c(cc1)C)C
)C
InChI:   InChI=1/C20H24N6O3/c1-11-8-24(14-6-5-12(2)13(3)7-14)19-22-17-16(25(19)9-11)18(28)26(10-15(21)27)20(29)23(17)4/h5-7,11H,8-10H2,1-4H3,(H2,21,27)/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.459 g/mol  logS: -4.79573  SlogP: 1.47054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724122  Sterimol/B1: 3.33996  Sterimol/B2: 3.75386  Sterimol/B3: 4.72638
  Sterimol/B4: 8.53945  Sterimol/L: 17.9609 
 
 Surface and Volume Properties
  Accessible surface: 655.586  Positive charged surface: 471.341  Negative charged surface: 184.245  Volume: 374
  Hydrophobic surface: 438.584  Hydrophilic surface: 217.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  Chiral centers: 1
 
 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.