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PUBCHEM-ZINC06871200

 MMsINC code: MMs03884671
Type: Neutral
Formula: C24H26N2O
SMILES:   OC(C(NCc1cc2c3c(n(c2cc1)CC)cccc3)C)c1ccccc1
InChI:   InChI=1/C24H26N2O/c1-3-26-22-12-8-7-11-20(22)21-15-18(13-14-23(21)26)16-25-17(2)24(27)19-9-5-4-6-10-19/h4-15,17,24-25,27H,3,16H2,1-2H3/t17-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.485 g/mol  logS: -5.37575  SlogP: 5.6544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07872  Sterimol/B1: 1.97333  Sterimol/B2: 3.05367  Sterimol/B3: 5.2938
  Sterimol/B4: 7.86584  Sterimol/L: 14.9641 
 
 Surface and Volume Properties
  Accessible surface: 632.268  Positive charged surface: 386.004  Negative charged surface: 236.361  Volume: 378
  Hydrophobic surface: 546.826  Hydrophilic surface: 85.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03884672
PUBCHEM-ZINC06871200