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PUBCHEM-ZINC02972605

 MMsINC code: MMs02970124
Type: Neutral
Formula: C22H29FN4O
SMILES:   Fc1ccccc1N1CCN(CC1)C(CNC(=O)C(C)(C)C)c1cccnc1
InChI:   InChI=1/C22H29FN4O/c1-22(2,3)21(28)25-16-20(17-7-6-10-24-15-17)27-13-11-26(12-14-27)19-9-5-4-8-18(19)23/h4-10,15,20H,11-14,16H2,1-3H3,(H,25,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.499 g/mol  logS: -2.949  SlogP: 3.3418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678186  Sterimol/B1: 2.47508  Sterimol/B2: 3.0226  Sterimol/B3: 4.81261
  Sterimol/B4: 9.12816  Sterimol/L: 18.6585 
 
 Surface and Volume Properties
  Accessible surface: 661.955  Positive charged surface: 454.402  Negative charged surface: 207.553  Volume: 385.25
  Hydrophobic surface: 560.683  Hydrophilic surface: 101.272
 
 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


MMs02970125
PUBCHEM-ZINC02972605