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CHEMDIV-ZINC03036522

 MMsINC code: MMs00906243
Type: Neutral
Formula: C26H32N2O2
SMILES:   O=C1N(CC(=O)N(Cc2ccccc2)C1c1ccc(cc1)C)C1CCCC(C)C1C
InChI:   InChI=1/C26H32N2O2/c1-18-12-14-22(15-13-18)25-26(30)27(23-11-7-8-19(2)20(23)3)17-24(29)28(25)16-21-9-5-4-6-10-21/h4-6,9-10,12-15,19-20,23,25H,7-8,11,16-17H2,1-3H3/t19-,20-,23-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.554 g/mol  logS: -6.07039  SlogP: 5.09372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180299  Sterimol/B1: 1.969  Sterimol/B2: 3.84441  Sterimol/B3: 4.76684
  Sterimol/B4: 12.511  Sterimol/L: 14.4718 
 
 Surface and Volume Properties
  Accessible surface: 669.872  Positive charged surface: 435.146  Negative charged surface: 234.726  Volume: 415.375
  Hydrophobic surface: 590.352  Hydrophilic surface: 79.52
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.