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AURORAFEINCHEMIE-ZINC04084841

 MMsINC code: MMs00467884
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C(NC(C(=O)NC(C)c1ccccc1)c1ccccc1)C1NCc2c(C1)cccc2
InChI:   InChI=1/C26H27N3O2/c1-18(19-10-4-2-5-11-19)28-26(31)24(20-12-6-3-7-13-20)29-25(30)23-16-21-14-8-9-15-22(21)17-27-23/h2-15,18,23-24,27H,16-17H2,1H3,(H,28,31)(H,29,30)/t18-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.5174  SlogP: 3.89317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771083  Sterimol/B1: 2.16652  Sterimol/B2: 4.6224  Sterimol/B3: 6.26998
  Sterimol/B4: 6.81055  Sterimol/L: 20.6168 
 
 Surface and Volume Properties
  Accessible surface: 729.166  Positive charged surface: 433.663  Negative charged surface: 295.503  Volume: 417.875
  Hydrophobic surface: 617.307  Hydrophilic surface: 111.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.