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PUBCHEM-ZINC05140861

 MMsINC code: MMs03212554
Type: Neutral
Formula: C22H26N2O2
SMILES:   O1C2C3C4CC(=O)C5(C3N(CC2)c2c5cccc2)CCN(CC4=CC1)C
InChI:   InChI=1/C22H26N2O2/c1-23-10-8-22-16-4-2-3-5-17(16)24-9-6-18-20(21(22)24)15(12-19(22)25)14(13-23)7-11-26-18/h2-5,7,15,18,20-21H,6,8-13H2,1H3/t15-,18-,20-,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=764.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -2.8462  SlogP: 2.3826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23182  Sterimol/B1: 3.92317  Sterimol/B2: 4.3866  Sterimol/B3: 5.01172
  Sterimol/B4: 6.59245  Sterimol/L: 12.5013 
 
 Surface and Volume Properties
  Accessible surface: 515.951  Positive charged surface: 407.204  Negative charged surface: 108.747  Volume: 324.125
  Hydrophobic surface: 468.455  Hydrophilic surface: 47.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03212555
PUBCHEM-ZINC05140861