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CHEMDIV-ZINC04762574

 MMsINC code: MMs00949270
Type: Neutral
Formula: C26H41FN4O2
SMILES:   Fc1ccccc1N1CCN(CC1)CCCNC(=O)C(NC(=O)C1CCC(CC1)C)C(C)C
InChI:   InChI=1/C26H41FN4O2/c1-19(2)24(29-25(32)21-11-9-20(3)10-12-21)26(33)28-13-6-14-30-15-17-31(18-16-30)23-8-5-4-7-22(23)27/h4-5,7-8,19-21,24H,6,9-18H2,1-3H3,(H,28,33)(H,29,32)/t20-,21+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.638 g/mol  logS: -5.3014  SlogP: 3.4211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508736  Sterimol/B1: 2.16098  Sterimol/B2: 3.97925  Sterimol/B3: 4.43391
  Sterimol/B4: 10.1176  Sterimol/L: 22.8357 
 
 Surface and Volume Properties
  Accessible surface: 808.324  Positive charged surface: 598.748  Negative charged surface: 209.575  Volume: 470.125
  Hydrophobic surface: 697.144  Hydrophilic surface: 111.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules


MMs00949271
CHEMDIV-ZINC04762574