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CHEMBRIDGE-ZINC01179265

 MMsINC code: MMs00681519
Type: Neutral
Formula: C28H26N2O
SMILES:   O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C28H26N2O/c31-28(26-16-15-22-9-7-8-14-25(22)21-26)30-19-17-29(18-20-30)27(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-16,21,27H,17-20H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.529 g/mol  logS: -6.88543  SlogP: 5.4827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874111  Sterimol/B1: 3.41784  Sterimol/B2: 3.6026  Sterimol/B3: 4.74488
  Sterimol/B4: 8.63977  Sterimol/L: 18.2455 
 
 Surface and Volume Properties
  Accessible surface: 693.052  Positive charged surface: 412.095  Negative charged surface: 270.958  Volume: 414.125
  Hydrophobic surface: 660.495  Hydrophilic surface: 32.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs00681520
CHEMBRIDGE-ZINC01179265