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ENAMINE-ZINC03415807

 MMsINC code: MMs01428681
Type: Neutral
Formula: C23H23FN4O
SMILES:   Fc1ccc(NC(=O)C(N2CCN(CC2)c2ncccc2)c2ccccc2)cc1
InChI:   InChI=1/C23H23FN4O/c24-19-9-11-20(12-10-19)26-23(29)22(18-6-2-1-3-7-18)28-16-14-27(15-17-28)21-8-4-5-13-25-21/h1-13,22H,14-17H2,(H,26,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.462 g/mol  logS: -4.47145  SlogP: 3.8182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759438  Sterimol/B1: 2.44317  Sterimol/B2: 3.23798  Sterimol/B3: 4.52112
  Sterimol/B4: 10.0183  Sterimol/L: 17.8669 
 
 Surface and Volume Properties
  Accessible surface: 663.43  Positive charged surface: 421.575  Negative charged surface: 241.855  Volume: 375.5
  Hydrophobic surface: 626.181  Hydrophilic surface: 37.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs01428682
ENAMINE-ZINC03415807