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PUBCHEM-ZINC06131728

 MMsINC code: MMs03552214
Type: Ionized
Formula: C20H27N4O3+
SMILES:   OC=1N(c2cc(C)c(cc2)C)C(=O)NC(=O)C=1\C=N\CC[NH+]1CCCCC1
InChI:   InChI=1/C20H26N4O3/c1-14-6-7-16(12-15(14)2)24-19(26)17(18(25)22-20(24)27)13-21-8-11-23-9-4-3-5-10-23/h6-7,12-13,26H,3-5,8-11H2,1-2H3,(H,22,25,27)/p+1/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -3.80661  SlogP: 1.26884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306558  Sterimol/B1: 3.3628  Sterimol/B2: 3.48201  Sterimol/B3: 3.90028
  Sterimol/B4: 7.00135  Sterimol/L: 20.7454 
 
 Surface and Volume Properties
  Accessible surface: 666.511  Positive charged surface: 491.36  Negative charged surface: 175.151  Volume: 365.375
  Hydrophobic surface: 489.365  Hydrophilic surface: 177.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs03552213
PUBCHEM-ZINC06131728