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IBS-ZINC04844083

 MMsINC code: MMs01900961
Type: Neutral
Formula: C25H34N2O2
SMILES:   O=C(NC(C)c1ccccc1)C(CCCCCC)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C25H34N2O2/c1-4-5-6-13-18-23(24(28)26-19(2)21-14-9-7-10-15-21)25(29)27-20(3)22-16-11-8-12-17-22/h7-12,14-17,19-20,23H,4-6,13,18H2,1-3H3,(H,26,28)(H,27,29)/t19-,20+,23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.559 g/mol  logS: -6.78569  SlogP: 5.5188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990294  Sterimol/B1: 2.37923  Sterimol/B2: 3.47267  Sterimol/B3: 5.20449
  Sterimol/B4: 11.5954  Sterimol/L: 18.8625 
 
 Surface and Volume Properties
  Accessible surface: 764.64  Positive charged surface: 491.995  Negative charged surface: 272.645  Volume: 424
  Hydrophobic surface: 660.909  Hydrophilic surface: 103.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.