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NCID-ZINC01862825

 MMsINC code: MMs02374288
Type: Neutral
Formula: C26H26N2O2
SMILES:   O=C(NCCc1ccccc1)c1ccc(cc1)CNC(=O)\C(=C\c1ccccc1)\C
InChI:   InChI=1/C26H26N2O2/c1-20(18-22-10-6-3-7-11-22)25(29)28-19-23-12-14-24(15-13-23)26(30)27-17-16-21-8-4-2-5-9-21/h2-15,18H,16-17,19H2,1H3,(H,27,30)(H,28,29)/b20-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.506 g/mol  logS: -5.79718  SlogP: 4.64517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358808  Sterimol/B1: 2.09925  Sterimol/B2: 2.91955  Sterimol/B3: 5.2323
  Sterimol/B4: 7.38157  Sterimol/L: 24.4305 
 
 Surface and Volume Properties
  Accessible surface: 750.304  Positive charged surface: 448.98  Negative charged surface: 301.324  Volume: 408.5
  Hydrophobic surface: 681.216  Hydrophilic surface: 69.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.