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PUBCHEM-ZINC05695233

 MMsINC code: MMs03351312
Type: Neutral
Formula: C22H28N5O2+
SMILES:   O=C1N(CC(C)=C)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1ccc(cc1)CC)C)C
InChI:   InChI=1/C22H27N5O2/c1-6-16-7-9-17(10-8-16)25-12-15(4)13-26-18-19(23-21(25)26)24(5)22(29)27(20(18)28)11-14(2)3/h7-10,15H,2,6,11-13H2,1,3-5H3/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -5.07165  SlogP: 3.50687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665899  Sterimol/B1: 2.90399  Sterimol/B2: 3.56635  Sterimol/B3: 3.74628
  Sterimol/B4: 9.56681  Sterimol/L: 17.2139 
 
 Surface and Volume Properties
  Accessible surface: 681.292  Positive charged surface: 494.908  Negative charged surface: 186.383  Volume: 394.375
  Hydrophobic surface: 516.279  Hydrophilic surface: 165.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.