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ENAMINE-ZINC05603006

 MMsINC code: MMs01626660
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.002 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: 0.0419665  Sterimol/B1: 2.14741  Sterimol/B2: 3.68666  Sterimol/B3: 5.35049
  Sterimol/B4: 7.42808  Sterimol/L: 19.8119 
 
 Surface and Volume Properties
  Accessible surface: 672.069  Positive charged surface: 415.142  Negative charged surface: 247.516  Volume: 406.75
  Hydrophobic surface: 611.804  Hydrophilic surface: 60.265
 
 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


MMs01626661
ENAMINE-ZINC05603006