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CHEMDIV-ZINC05055412

 MMsINC code: MMs00984416
Type: Neutral
Formula: C22H29N3O
SMILES:   O=C(N1CCN(CC1)C1CCCC1)C(n1cccc1)Cc1ccccc1
InChI:   InChI=1/C22H29N3O/c26-22(25-16-14-23(15-17-25)20-10-4-5-11-20)21(24-12-6-7-13-24)18-19-8-2-1-3-9-19/h1-3,6-9,12-13,20-21H,4-5,10-11,14-18H2/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.494 g/mol  logS: -2.62071  SlogP: 3.45417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134655  Sterimol/B1: 3.12996  Sterimol/B2: 4.12724  Sterimol/B3: 5.97858
  Sterimol/B4: 6.06186  Sterimol/L: 16.4476 
 
 Surface and Volume Properties
  Accessible surface: 614.906  Positive charged surface: 434.49  Negative charged surface: 180.416  Volume: 368.625
  Hydrophobic surface: 578.902  Hydrophilic surface: 36.004
 
 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


MMs00984417
CHEMDIV-ZINC05055412