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CHEMBRIDGE-ZINC04675788

 MMsINC code: MMs00775966
Type: Neutral
Formula: C27H32N2O2
SMILES:   O(Cc1ccccc1)c1cc(ccc1OC)CN1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C27H32N2O2/c1-21-8-7-11-25(22(21)2)29-16-14-28(15-17-29)19-24-12-13-26(30-3)27(18-24)31-20-23-9-5-4-6-10-23/h4-13,18H,14-17,19-20H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.002 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: 0.0813032  Sterimol/B1: 3.66539  Sterimol/B2: 4.79876  Sterimol/B3: 5.19901
  Sterimol/B4: 6.9499  Sterimol/L: 20.5851 
 
 Surface and Volume Properties
  Accessible surface: 767.262  Positive charged surface: 536.194  Negative charged surface: 231.068  Volume: 435
  Hydrophobic surface: 734.542  Hydrophilic surface: 32.72
 
 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


MMs00775967
CHEMBRIDGE-ZINC04675788