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PUBCHEM-ZINC05751752

 MMsINC code: MMs03371049
Type: Neutral
Formula: C28H31NO2
SMILES:   O(CCN1CCCC1)c1ccc(cc1)C(=O)C(C(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H31NO2/c1-22(23-10-4-2-5-11-23)27(24-12-6-3-7-13-24)28(30)25-14-16-26(17-15-25)31-21-20-29-18-8-9-19-29/h2-7,10-17,22,27H,8-9,18-21H2,1H3/t22-,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.561 g/mol  logS: -6.23896  SlogP: 5.9314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730686  Sterimol/B1: 2.49011  Sterimol/B2: 5.49704  Sterimol/B3: 6.6291
  Sterimol/B4: 7.44178  Sterimol/L: 18.3105 
 
 Surface and Volume Properties
  Accessible surface: 746.963  Positive charged surface: 493.891  Negative charged surface: 253.072  Volume: 435.25
  Hydrophobic surface: 710.39  Hydrophilic surface: 36.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03371050
PUBCHEM-ZINC05751752