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PUBCHEM-ZINC05522774

 MMsINC code: MMs03296557
Type: Neutral
Formula: C23H35N3
SMILES:   N1(CCN(CC1)C1CCN(CC1)Cc1ccccc1)C1C2CC(C1)CC2
InChI:   InChI=1/C23H35N3/c1-2-4-19(5-3-1)18-24-10-8-22(9-11-24)25-12-14-26(15-13-25)23-17-20-6-7-21(23)16-20/h1-5,20-23H,6-18H2/t20-,21+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.554 g/mol  logS: -3.3242  SlogP: 3.7236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519347  Sterimol/B1: 2.43751  Sterimol/B2: 3.25426  Sterimol/B3: 4.32817
  Sterimol/B4: 6.26811  Sterimol/L: 19.1184 
 
 Surface and Volume Properties
  Accessible surface: 645.032  Positive charged surface: 506.626  Negative charged surface: 138.406  Volume: 383.25
  Hydrophobic surface: 638.198  Hydrophilic surface: 6.8340000000001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03296558
PUBCHEM-ZINC05522774