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CHEMDIV-ZINC04672413

 MMsINC code: MMs00941179
Type: Neutral
Formula: C26H31FN2O2
SMILES:   Fc1ccc(cc1)C1N(CCc2ccccc2)C(=O)CN(C2CCCC(C)C2C)C1=O
InChI:   InChI=1/C26H31FN2O2/c1-18-7-6-10-23(19(18)2)29-17-24(30)28(16-15-20-8-4-3-5-9-20)25(26(29)31)21-11-13-22(27)14-12-21/h3-5,8-9,11-14,18-19,23,25H,6-7,10,15-17H2,1-2H3/t18-,19+,23+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.544 g/mol  logS: -5.95292  SlogP: 4.70047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102952  Sterimol/B1: 3.48395  Sterimol/B2: 4.65614  Sterimol/B3: 5.57414
  Sterimol/B4: 7.03302  Sterimol/L: 18.7608 
 
 Surface and Volume Properties
  Accessible surface: 687.511  Positive charged surface: 426.117  Negative charged surface: 261.395  Volume: 421.25
  Hydrophobic surface: 608.929  Hydrophilic surface: 78.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.