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CHEMBRIDGE-ZINC04189395

 MMsINC code: MMs00765412
Type: Neutral
Formula: C26H30N2O3
SMILES:   O(C)c1ccccc1N1CCN(CC1)CC(O)COc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C26H30N2O3/c1-30-26-10-6-5-9-25(26)28-17-15-27(16-18-28)19-23(29)20-31-24-13-11-22(12-14-24)21-7-3-2-4-8-21/h2-14,23,29H,15-20H2,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -5.47796  SlogP: 3.9241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250774  Sterimol/B1: 2.35397  Sterimol/B2: 2.4736  Sterimol/B3: 5.34636
  Sterimol/B4: 7.15522  Sterimol/L: 24.5742 
 
 Surface and Volume Properties
  Accessible surface: 760.931  Positive charged surface: 514.896  Negative charged surface: 236.347  Volume: 424.5
  Hydrophobic surface: 693.786  Hydrophilic surface: 67.145
 
 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


MMs00765413
CHEMBRIDGE-ZINC04189395