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PUBCHEM-ZINC06357999

 MMsINC code: MMs03684351
Type: Neutral
Formula: C26H31NO
SMILES:   O(CCN(C)C)c1ccc(cc1)C(C(CC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H31NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18,25-26H,4,19-20H2,1-3H3/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.54 g/mol  logS: -6.49735  SlogP: 5.9527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858383  Sterimol/B1: 2.41356  Sterimol/B2: 3.38486  Sterimol/B3: 4.99221
  Sterimol/B4: 9.62879  Sterimol/L: 19.0107 
 
 Surface and Volume Properties
  Accessible surface: 689.12  Positive charged surface: 502.748  Negative charged surface: 186.373  Volume: 407.125
  Hydrophobic surface: 662.22  Hydrophilic surface: 26.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03684352
PUBCHEM-ZINC06357999