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CHEMDIV-ZINC06746053

 MMsINC code: MMs01009109
Type: Neutral
Formula: C28H33NO2
SMILES:   O1CCN(CC1)CC(C(O)(Cc1ccccc1)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C28H33NO2/c1-2-23-13-15-26(16-14-23)28(30,21-24-9-5-3-6-10-24)27(25-11-7-4-8-12-25)22-29-17-19-31-20-18-29/h3-16,27,30H,2,17-22H2,1H3/t27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.577 g/mol  logS: -5.86771  SlogP: 5.10674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160315  Sterimol/B1: 2.3003  Sterimol/B2: 3.5827  Sterimol/B3: 4.08296
  Sterimol/B4: 11.1439  Sterimol/L: 13.9011 
 
 Surface and Volume Properties
  Accessible surface: 702.562  Positive charged surface: 492.908  Negative charged surface: 209.654  Volume: 441.125
  Hydrophobic surface: 653.918  Hydrophilic surface: 48.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01009110
CHEMDIV-ZINC06746053