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PUBCHEM-ZINC05974782

 MMsINC code: MMs03470501
Type: Neutral
Formula: C24H23N3
SMILES:   n1ccn(c1)CC(NCc1ccc(cc1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H23N3/c1-3-7-21(8-4-1)22-13-11-20(12-14-22)17-26-24(18-27-16-15-25-19-27)23-9-5-2-6-10-23/h1-16,19,24,26H,17-18H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.469 g/mol  logS: -5.61223  SlogP: 5.7095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575196  Sterimol/B1: 3.16579  Sterimol/B2: 4.27588  Sterimol/B3: 5.03519
  Sterimol/B4: 5.23597  Sterimol/L: 19.5487 
 
 Surface and Volume Properties
  Accessible surface: 641.706  Positive charged surface: 394.706  Negative charged surface: 236.686  Volume: 370.25
  Hydrophobic surface: 596.951  Hydrophilic surface: 44.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03470502
PUBCHEM-ZINC05974782