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COMGENEX-ZINC06835453

 MMsINC code: MMs01214278
Type: Neutral
Formula: C22H29FN4O2
SMILES:   Fc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)CN(C(C)C)C(=O)NCCC
InChI:   InChI=1/C22H29FN4O2/c1-4-11-24-22(29)27(16(2)3)15-20(28)26-14-13-25-12-5-6-19(25)21(26)17-7-9-18(23)10-8-17/h5-10,12,16,21H,4,11,13-15H2,1-3H3,(H,24,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.498 g/mol  logS: -3.21809  SlogP: 3.7507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.459716  Sterimol/B1: 2.4189  Sterimol/B2: 5.62027  Sterimol/B3: 6.37029
  Sterimol/B4: 10.5452  Sterimol/L: 13.2944 
 
 Surface and Volume Properties
  Accessible surface: 652.197  Positive charged surface: 430.909  Negative charged surface: 221.288  Volume: 393.5
  Hydrophobic surface: 537.916  Hydrophilic surface: 114.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.