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PUBCHEM-ZINC06548583

 MMsINC code: MMs03791701
Type: Neutral
Formula: C28H32N2O2
SMILES:   O(CCN1CCCCC1)c1ccc(cc1)C1N(CCc2c1ccc(O)c2)c1ccccc1
InChI:   InChI=1/C28H32N2O2/c31-25-11-14-27-23(21-25)15-18-30(24-7-3-1-4-8-24)28(27)22-9-12-26(13-10-22)32-20-19-29-16-5-2-6-17-29/h1,3-4,7-14,21,28,31H,2,5-6,15-20H2/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -5.37243  SlogP: 5.50447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667491  Sterimol/B1: 2.39065  Sterimol/B2: 3.57312  Sterimol/B3: 4.19109
  Sterimol/B4: 10.6681  Sterimol/L: 18.0808 
 
 Surface and Volume Properties
  Accessible surface: 736.517  Positive charged surface: 527.061  Negative charged surface: 209.456  Volume: 435
  Hydrophobic surface: 674.934  Hydrophilic surface: 61.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03791702
PUBCHEM-ZINC06548583