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CHEMBRIDGE-ZINC04845382

 MMsINC code: MMs00801779
Type: Neutral
Formula: C21H27NO2
SMILES:   O(Cc1ccccc1)c1ccc(OCCN2CCC(CC2)C)cc1
InChI:   InChI=1/C21H27NO2/c1-18-11-13-22(14-12-18)15-16-23-20-7-9-21(10-8-20)24-17-19-5-3-2-4-6-19/h2-10,18H,11-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.452 g/mol  logS: -4.4208  SlogP: 4.6427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424956  Sterimol/B1: 2.14907  Sterimol/B2: 3.76293  Sterimol/B3: 3.96289
  Sterimol/B4: 6.68641  Sterimol/L: 20.604 
 
 Surface and Volume Properties
  Accessible surface: 657.537  Positive charged surface: 457.443  Negative charged surface: 200.093  Volume: 346.125
  Hydrophobic surface: 622.435  Hydrophilic surface: 35.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00801780
CHEMBRIDGE-ZINC04845382