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PUBCHEM-ZINC05804329

 MMsINC code: MMs03392428
Type: Neutral
Formula: C22H27N6O3+
SMILES:   O1CCN(CC1)CCN1C(=O)c2[n+]3cc(n(c3[nH]c2N(C)C1=O)-c1ccccc1C)C
InChI:   InChI=1/C22H26N6O3/c1-15-6-4-5-7-17(15)28-16(2)14-27-18-19(23-21(27)28)24(3)22(30)26(20(18)29)9-8-25-10-12-31-13-11-25/h4-7,14H,8-13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.497 g/mol  logS: -3.83792  SlogP: 1.50514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635928  Sterimol/B1: 2.2942  Sterimol/B2: 5.04312  Sterimol/B3: 6.06473
  Sterimol/B4: 6.28402  Sterimol/L: 19.6933 
 
 Surface and Volume Properties
  Accessible surface: 701.147  Positive charged surface: 543.282  Negative charged surface: 157.865  Volume: 402.25
  Hydrophobic surface: 575.87  Hydrophilic surface: 125.277
 
 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


MMs03392429
PUBCHEM-ZINC05804329