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CHEMBRIDGE-ZINC04980948

 MMsINC code: MMs00818265
Type: Neutral
Formula: C27H32N2O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OC)CN1CCN(CC1)c1cc(ccc1C)C
InChI:   InChI=1/C27H32N2O2/c1-21-9-10-22(2)25(17-21)29-15-13-28(14-16-29)19-24-11-12-26(27(18-24)30-3)31-20-23-7-5-4-6-8-23/h4-12,17-18H,13-16,19-20H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -5.62997  SlogP: 5.74604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105536  Sterimol/B1: 2.64851  Sterimol/B2: 3.36178  Sterimol/B3: 7.21353
  Sterimol/B4: 7.94259  Sterimol/L: 20.5626 
 
 Surface and Volume Properties
  Accessible surface: 769.355  Positive charged surface: 542.131  Negative charged surface: 227.224  Volume: 434.375
  Hydrophobic surface: 736.239  Hydrophilic surface: 33.116
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00818266
CHEMBRIDGE-ZINC04980948