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CHEMBRIDGE-ZINC01456337

 MMsINC code: MMs00694173
Type: Neutral
Formula: C25H34N2O2
SMILES:   O(C)c1ccc(OC)cc1CN1CCN(CC1)C1CCC(CC1)c1ccccc1
InChI:   InChI=1/C25H34N2O2/c1-28-24-12-13-25(29-2)22(18-24)19-26-14-16-27(17-15-26)23-10-8-21(9-11-23)20-6-4-3-5-7-20/h3-7,12-13,18,21,23H,8-11,14-17,19H2,1-2H3/t21-,23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.559 g/mol  logS: -4.37712  SlogP: 4.8142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100914  Sterimol/B1: 2.28821  Sterimol/B2: 2.39713  Sterimol/B3: 7.4034
  Sterimol/B4: 7.76905  Sterimol/L: 20.3475 
 
 Surface and Volume Properties
  Accessible surface: 704.767  Positive charged surface: 546.444  Negative charged surface: 158.323  Volume: 415.25
  Hydrophobic surface: 685.313  Hydrophilic surface: 19.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00694174
CHEMBRIDGE-ZINC01456337