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PUBCHEM-ZINC05695856

 MMsINC code: MMs03351562
Type: Neutral
Formula: C21H25N6O3+
SMILES:   O1CCN(CC1)CCN1C(=O)c2[n+]3cc(n(c3[nH]c2N(C)C1=O)-c1ccccc1)C
InChI:   InChI=1/C21H24N6O3/c1-15-14-26-17-18(22-20(26)27(15)16-6-4-3-5-7-16)23(2)21(29)25(19(17)28)9-8-24-10-12-30-13-11-24/h3-7,14H,8-13H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.47 g/mol  logS: -3.67745  SlogP: 1.19672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039345  Sterimol/B1: 2.17635  Sterimol/B2: 2.46385  Sterimol/B3: 4.52194
  Sterimol/B4: 8.85078  Sterimol/L: 19.9486 
 
 Surface and Volume Properties
  Accessible surface: 673.61  Positive charged surface: 522.778  Negative charged surface: 150.832  Volume: 385.125
  Hydrophobic surface: 547.526  Hydrophilic surface: 126.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 4
  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: 0
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Ions/Tautomers related molecules


MMs03351563
PUBCHEM-ZINC05695856