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PUBCHEM-ZINC06549005

 MMsINC code: MMs03792028
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.126 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: 0.192993  Sterimol/B1: 2.43335  Sterimol/B2: 2.97833  Sterimol/B3: 5.18287
  Sterimol/B4: 10.7292  Sterimol/L: 14.3749 
 
 Surface and Volume Properties
  Accessible surface: 598.666  Positive charged surface: 386.874  Negative charged surface: 197.333  Volume: 359.875
  Hydrophobic surface: 545.419  Hydrophilic surface: 53.247
 
 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


MMs03792029
PUBCHEM-ZINC06549005