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PUBCHEM-ZINC06393530

 MMsINC code: MMs03704403
Type: Neutral
Formula: C24H23N3
SMILES:   n1cc2c(cc(cc2)C(N2CCNCC2)c2c3c(ccc2)cccc3)cc1
InChI:   InChI=1/C24H23N3/c1-2-6-22-18(4-1)5-3-7-23(22)24(27-14-12-25-13-15-27)20-8-9-21-17-26-11-10-19(21)16-20/h1-11,16-17,24-25H,12-15H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.469 g/mol  logS: -5.43763  SlogP: 4.4781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221771  Sterimol/B1: 2.54419  Sterimol/B2: 2.96979  Sterimol/B3: 5.09757
  Sterimol/B4: 10.0788  Sterimol/L: 14.2554 
 
 Surface and Volume Properties
  Accessible surface: 595.642  Positive charged surface: 411.909  Negative charged surface: 164  Volume: 357.5
  Hydrophobic surface: 547.739  Hydrophilic surface: 47.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03704404
PUBCHEM-ZINC06393530