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CHEMBRIDGE-ZINC01225613

 MMsINC code: MMs00690487
Type: Neutral
Formula: C21H25NO
SMILES:   O=C1CCCCC1CN(Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C21H25NO/c23-21-14-8-7-13-20(21)17-22(15-18-9-3-1-4-10-18)16-19-11-5-2-6-12-19/h1-6,9-12,20H,7-8,13-17H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.437 g/mol  logS: -4.06158  SlogP: 4.9809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216328  Sterimol/B1: 3.07501  Sterimol/B2: 4.08366  Sterimol/B3: 4.93368
  Sterimol/B4: 5.65974  Sterimol/L: 14.2522 
 
 Surface and Volume Properties
  Accessible surface: 541.906  Positive charged surface: 364.871  Negative charged surface: 177.035  Volume: 329
  Hydrophobic surface: 515.552  Hydrophilic surface: 26.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00690488
CHEMBRIDGE-ZINC01225613