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TIMTEC-ZINC00952710

 MMsINC code: MMs03946640
Type: Neutral
Formula: C24H25N6O3+
SMILES:   O=C1N(C)C(=O)N(c2[nH]c[n+](c12)CC(O)Cn1c2c(nc1Cc1ccccc1)cccc
2)C
InChI:   InChI=1/C24H24N6O3/c1-27-22-21(23(32)28(2)24(27)33)29(15-25-22)13-17(31)14-30-19-11-7-6-10-18(19)26-20(30)12-16-8-4-3-5-9-16/h3-11,15,17,31H,12-14H2,1-2H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.503 g/mol  logS: -4.2042  SlogP: 2.47837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119378  Sterimol/B1: 3.5772  Sterimol/B2: 5.11581  Sterimol/B3: 6.0036
  Sterimol/B4: 6.89909  Sterimol/L: 16.1038 
 
 Surface and Volume Properties
  Accessible surface: 696.415  Positive charged surface: 492.656  Negative charged surface: 203.759  Volume: 420.125
  Hydrophobic surface: 536.825  Hydrophilic surface: 159.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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: 0
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Ions/Tautomers related molecules: no related molecules available.