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IBS-ZINC05047658

 MMsINC code: MMs01917722
Type: Neutral
Formula: C25H27N3O
SMILES:   O=C(Nc1ccc(N2CCN(CC2)C)cc1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H27N3O/c1-27-16-18-28(19-17-27)23-14-12-22(13-15-23)26-25(29)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,24H,16-19H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.511 g/mol  logS: -5.03294  SlogP: 4.209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597466  Sterimol/B1: 3.26627  Sterimol/B2: 4.51715  Sterimol/B3: 5.30837
  Sterimol/B4: 6.26334  Sterimol/L: 18.0865 
 
 Surface and Volume Properties
  Accessible surface: 683.793  Positive charged surface: 471.076  Negative charged surface: 212.717  Volume: 395.25
  Hydrophobic surface: 641.406  Hydrophilic surface: 42.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01917723
IBS-ZINC05047658