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CHEMBRIDGE-ZINC01204365

 MMsINC code: MMs00687406
Type: Neutral
Formula: C26H28N2O
SMILES:   O=C(Nc1ccc(cc1)C(C)C)c1ccc(cc1)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C26H28N2O/c1-19(2)21-11-13-25(14-12-21)27-26(29)23-9-7-20(8-10-23)17-28-16-15-22-5-3-4-6-24(22)18-28/h3-14,19H,15-18H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -6.68245  SlogP: 6.15337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341118  Sterimol/B1: 2.71051  Sterimol/B2: 4.71964  Sterimol/B3: 5.16464
  Sterimol/B4: 5.53259  Sterimol/L: 20.9392 
 
 Surface and Volume Properties
  Accessible surface: 711.493  Positive charged surface: 456.56  Negative charged surface: 254.934  Volume: 402
  Hydrophobic surface: 626.269  Hydrophilic surface: 85.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs00687407
CHEMBRIDGE-ZINC01204365