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NCID-ZINC01671560

 MMsINC code: MMs02307581
Type: Neutral
Formula: C23H26N2O
SMILES:   OC(C(NCCNCc1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H26N2O/c26-23(21-14-8-3-9-15-21)22(20-12-6-2-7-13-20)25-17-16-24-18-19-10-4-1-5-11-19/h1-15,22-26H,16-18H2/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.474 g/mol  logS: -4.22558  SlogP: 4.2981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757845  Sterimol/B1: 2.69901  Sterimol/B2: 4.95549  Sterimol/B3: 5.57157
  Sterimol/B4: 6.09518  Sterimol/L: 18.7773 
 
 Surface and Volume Properties
  Accessible surface: 655.958  Positive charged surface: 413.13  Negative charged surface: 242.828  Volume: 367.625
  Hydrophobic surface: 599.359  Hydrophilic surface: 56.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02307582
NCID-ZINC01671560