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CHEMDIV-ZINC03657541

 MMsINC code: MMs00915275
Type: Neutral
Formula: C25H31FN2O3
SMILES:   Fc1ccc(cc1)C1N(CCOC)C(=O)c2c(cccc2)C1C(=O)N(CCCC)CC
InChI:   InChI=1/C25H31FN2O3/c1-4-6-15-27(5-2)25(30)22-20-9-7-8-10-21(20)24(29)28(16-17-31-3)23(22)18-11-13-19(26)14-12-18/h7-14,22-23H,4-6,15-17H2,1-3H3/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.532 g/mol  logS: -5.12696  SlogP: 4.4969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260548  Sterimol/B1: 5.08309  Sterimol/B2: 5.26476  Sterimol/B3: 5.58037
  Sterimol/B4: 6.04874  Sterimol/L: 16.2452 
 
 Surface and Volume Properties
  Accessible surface: 648.886  Positive charged surface: 430.125  Negative charged surface: 218.761  Volume: 423.5
  Hydrophobic surface: 576.259  Hydrophilic surface: 72.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.