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IFLAB-ZINC04192491

 MMsINC code: MMs02027425
Type: Ionized
Formula: C22H25N4O3+
SMILES:   Oc1c2ncccc2ccc1C([NH+]1CCN(CC1)C(OCC)=O)c1ncccc1
InChI:   InChI=1/C22H24N4O3/c1-2-29-22(28)26-14-12-25(13-15-26)20(18-7-3-4-10-23-18)17-9-8-16-6-5-11-24-19(16)21(17)27/h3-11,20,27H,2,12-15H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.467 g/mol  logS: -2.74066  SlogP: 1.8773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103853  Sterimol/B1: 3.00001  Sterimol/B2: 4.58077  Sterimol/B3: 4.90842
  Sterimol/B4: 8.43286  Sterimol/L: 18.0966 
 
 Surface and Volume Properties
  Accessible surface: 674.066  Positive charged surface: 493.64  Negative charged surface: 175.191  Volume: 382
  Hydrophobic surface: 555.811  Hydrophilic surface: 118.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02027424
IFLAB-ZINC04192491