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ENAMINE-ZINC05603007

 MMsINC code: MMs01626662
Type: Neutral
Formula: C26H28N2O2
SMILES:   O1CCN(CC1)C(C(NC(=O)c1ccc(cc1)-c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C26H28N2O2/c1-20(25(23-10-6-3-7-11-23)28-16-18-30-19-17-28)27-26(29)24-14-12-22(13-15-24)21-8-4-2-5-9-21/h2-15,20,25H,16-19H2,1H3,(H,27,29)/t20-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -6.24187  SlogP: 4.6409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744524  Sterimol/B1: 2.31471  Sterimol/B2: 2.82854  Sterimol/B3: 5.87743
  Sterimol/B4: 8.35503  Sterimol/L: 20.5716 
 
 Surface and Volume Properties
  Accessible surface: 688.817  Positive charged surface: 419.981  Negative charged surface: 257.859  Volume: 407.625
  Hydrophobic surface: 628.161  Hydrophilic surface: 60.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01626663
ENAMINE-ZINC05603007