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CHEMBRIDGE-ZINC04715790

 MMsINC code: MMs00779570
Type: Neutral
Formula: C26H28N2O
SMILES:   O=C(N1CCN(CC1)Cc1ccc(cc1)CC)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C26H28N2O/c1-2-21-8-10-22(11-9-21)20-27-16-18-28(19-17-27)26(29)25-14-12-24(13-15-25)23-6-4-3-5-7-23/h3-15H,2,16-20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.523 g/mol  logS: -6.65517  SlogP: 5.14037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472039  Sterimol/B1: 2.45122  Sterimol/B2: 3.09723  Sterimol/B3: 3.73099
  Sterimol/B4: 9.5772  Sterimol/L: 19.2307 
 
 Surface and Volume Properties
  Accessible surface: 702.606  Positive charged surface: 439.213  Negative charged surface: 252.228  Volume: 404.5
  Hydrophobic surface: 639.748  Hydrophilic surface: 62.858
 
 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: 1
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Ions/Tautomers related molecules


MMs00779571
CHEMBRIDGE-ZINC04715790