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PUBCHEM-ZINC01234409

 MMsINC code: MMs02790934
Type: Neutral
Formula: C26H30N2O2
SMILES:   O=C(NC1CCCCC1NC(=O)C1CC1c1ccccc1)C1CC1c1ccccc1
InChI:   InChI=1/C26H30N2O2/c29-25(21-15-19(21)17-9-3-1-4-10-17)27-23-13-7-8-14-24(23)28-26(30)22-16-20(22)18-11-5-2-6-12-18/h1-6,9-12,19-24H,7-8,13-16H2,(H,27,29)(H,28,30)/t19-,20-,21+,22+,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.538 g/mol  logS: -4.51364  SlogP: 4.1374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454278  Sterimol/B1: 2.61288  Sterimol/B2: 2.90979  Sterimol/B3: 4.31598
  Sterimol/B4: 10.026  Sterimol/L: 20.6534 
 
 Surface and Volume Properties
  Accessible surface: 745.613  Positive charged surface: 450.704  Negative charged surface: 294.91  Volume: 420
  Hydrophobic surface: 647.299  Hydrophilic surface: 98.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.