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CHEMBRIDGE-ZINC05005970

 MMsINC code: MMs00825170
Type: Neutral
Formula: C27H32N2O2
SMILES:   O(Cc1ccccc1)CC(O)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H32N2O2/c30-26(22-31-21-23-10-4-1-5-11-23)20-28-16-18-29(19-17-28)27(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-15,26-27,30H,16-22H2/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -4.77896  SlogP: 4.3332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527131  Sterimol/B1: 3.11419  Sterimol/B2: 4.6347  Sterimol/B3: 5.086
  Sterimol/B4: 6.26607  Sterimol/L: 20.849 
 
 Surface and Volume Properties
  Accessible surface: 764.419  Positive charged surface: 507.643  Negative charged surface: 256.777  Volume: 435.125
  Hydrophobic surface: 710.156  Hydrophilic surface: 54.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00825171
CHEMBRIDGE-ZINC05005970