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NANOSIN-ZINC04427852

 MMsINC code: MMs02207322
Type: Neutral
Formula: C32H45NO2
SMILES:   O(C(=O)c1ccc(cc1)-c1ncc(cc1)CCCCC)C1CCC(CC1)C1CCC(CC1)CCC
InChI:   InChI=1/C32H45NO2/c1-3-5-6-8-25-11-22-31(33-23-25)28-14-16-29(17-15-28)32(34)35-30-20-18-27(19-21-30)26-12-9-24(7-4-2)10-13-26/h11,14-17,22-24,26-27,30H,3-10,12-13,18-21H2,1-2H3/t24-,26-,27-,30+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.717 g/mol  logS: -11.1311  SlogP: 8.80337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312771  Sterimol/B1: 3.05163  Sterimol/B2: 4.03257  Sterimol/B3: 4.54597
  Sterimol/B4: 10.1337  Sterimol/L: 24.6371 
 
 Surface and Volume Properties
  Accessible surface: 883.463  Positive charged surface: 640.689  Negative charged surface: 237.596  Volume: 514.875
  Hydrophobic surface: 795.693  Hydrophilic surface: 87.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.