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PUBCHEM-ZINC05896812

 MMsINC code: MMs03433941
Type: Neutral
Formula: C23H24N5O2+
SMILES:   O=C1N(Cc2ccccc2)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1ccccc1)C)C
InChI:   InChI=1/C23H23N5O2/c1-16-13-26(18-11-7-4-8-12-18)22-24-20-19(27(22)14-16)21(29)28(23(30)25(20)2)15-17-9-5-3-6-10-17/h3-12,16H,13-15H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.478 g/mol  logS: -5.33723  SlogP: 3.835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105838  Sterimol/B1: 2.0873  Sterimol/B2: 3.68701  Sterimol/B3: 4.50537
  Sterimol/B4: 9.72888  Sterimol/L: 16.6429 
 
 Surface and Volume Properties
  Accessible surface: 667.101  Positive charged surface: 458.923  Negative charged surface: 208.178  Volume: 388.875
  Hydrophobic surface: 562.824  Hydrophilic surface: 104.277
 
 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.