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CHEMDIV-ZINC03657266

 MMsINC code: MMs00915253
Type: Neutral
Formula: C23H28FN3O3
SMILES:   Fc1ccc(cc1)C1N(CCOC)C(=O)c2c(cccc2)C1C(=O)NCCN(C)C
InChI:   InChI=1/C23H28FN3O3/c1-26(2)13-12-25-22(28)20-18-6-4-5-7-19(18)23(29)27(14-15-30-3)21(20)16-8-10-17(24)11-9-16/h4-11,20-21H,12-15H2,1-3H3,(H,25,28)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.493 g/mol  logS: -3.75943  SlogP: 2.5261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137029  Sterimol/B1: 2.52817  Sterimol/B2: 4.62213  Sterimol/B3: 5.40212
  Sterimol/B4: 8.28816  Sterimol/L: 16.9675 
 
 Surface and Volume Properties
  Accessible surface: 668.621  Positive charged surface: 506.727  Negative charged surface: 161.895  Volume: 400.75
  Hydrophobic surface: 615.504  Hydrophilic surface: 53.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00915254
CHEMDIV-ZINC03657266