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PUBCHEM-ZINC06095774

 MMsINC code: MMs03541849
Type: Neutral
Formula: C22H25N3O2
SMILES:   Oc1cc2[nH]cc(c2cc1)CCN1CCC(NC(=O)c2ccccc2)CC1
InChI:   InChI=1/C22H25N3O2/c26-19-6-7-20-17(15-23-21(20)14-19)8-11-25-12-9-18(10-13-25)24-22(27)16-4-2-1-3-5-16/h1-7,14-15,18,23,26H,8-13H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -3.7386  SlogP: 3.31037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027665  Sterimol/B1: 2.45454  Sterimol/B2: 4.31348  Sterimol/B3: 4.40327
  Sterimol/B4: 5.00545  Sterimol/L: 20.981 
 
 Surface and Volume Properties
  Accessible surface: 661.96  Positive charged surface: 429.534  Negative charged surface: 227.876  Volume: 360.625
  Hydrophobic surface: 527.054  Hydrophilic surface: 134.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03541850
PUBCHEM-ZINC06095774