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PUBCHEM-ZINC06549001

 MMsINC code: MMs03792024
Type: Neutral
Formula: C24H23N3
SMILES:   n1cc(cc2c1cccc2)C(N1CCNCC1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C24H23N3/c1-3-9-21-18(6-1)8-5-10-22(21)24(27-14-12-25-13-15-27)20-16-19-7-2-4-11-23(19)26-17-20/h1-11,16-17,24-25H,12-15H2/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.469 g/mol  logS: -5.40643  SlogP: 4.4781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215805  Sterimol/B1: 2.49916  Sterimol/B2: 3.06329  Sterimol/B3: 5.47943
  Sterimol/B4: 11.0987  Sterimol/L: 14.2071 
 
 Surface and Volume Properties
  Accessible surface: 599.347  Positive charged surface: 391.747  Negative charged surface: 194.473  Volume: 358.5
  Hydrophobic surface: 546.001  Hydrophilic surface: 53.346
 
 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


MMs03792025
PUBCHEM-ZINC06549001