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AURORAFEINCHEMIE-ZINC05268794

 MMsINC code: MMs00473350
Type: Neutral
Formula: C26H33N3O2
SMILES:   O=C(NC(C)c1ccccc1)C1CCC(CC1)CNC(=O)C1NCc2c(C1)cccc2
InChI:   InChI=1/C26H33N3O2/c1-18(20-7-3-2-4-8-20)29-25(30)21-13-11-19(12-14-21)16-28-26(31)24-15-22-9-5-6-10-23(22)17-27-24/h2-10,18-19,21,24,27H,11-17H2,1H3,(H,28,31)(H,29,30)/t18-,19-,21+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -4.53823  SlogP: 3.86277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678928  Sterimol/B1: 3.53519  Sterimol/B2: 4.97179  Sterimol/B3: 5.37852
  Sterimol/B4: 7.14127  Sterimol/L: 19.4321 
 
 Surface and Volume Properties
  Accessible surface: 750.608  Positive charged surface: 496.143  Negative charged surface: 254.465  Volume: 429.375
  Hydrophobic surface: 648.193  Hydrophilic surface: 102.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.