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ENAMINE-ZINC02621231

 MMsINC code: MMs01255509
Type: Neutral
Formula: C26H28N2O3
SMILES:   O=C1N(CC(=O)c2ccc(cc2)C2CCCCC2)C(=O)NC12CCCc1c2cccc1
InChI:   InChI=1/C26H28N2O3/c29-23(21-14-12-19(13-15-21)18-7-2-1-3-8-18)17-28-24(30)26(27-25(28)31)16-6-10-20-9-4-5-11-22(20)26/h4-5,9,11-15,18H,1-3,6-8,10,16-17H2,(H,27,31)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -7.75048  SlogP: 5.01207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355148  Sterimol/B1: 2.74722  Sterimol/B2: 3.452  Sterimol/B3: 4.89206
  Sterimol/B4: 7.26318  Sterimol/L: 20.8685 
 
 Surface and Volume Properties
  Accessible surface: 697.599  Positive charged surface: 442.52  Negative charged surface: 255.079  Volume: 410.875
  Hydrophobic surface: 586.104  Hydrophilic surface: 111.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.