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ENAMINE-ZINC02621148

MMsINC code: MMs01255448

Type: Neutral
Formula: C27H25NO3
SMILES:   O(C(=O)c1c2c(cc3c1cccc3)cccc2)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C27H25NO3/c1-19(15-16-20-9-3-2-4-10-20)28-25(29)18-31-27(30)26-23-13-7-5-11-21(23)17-22-12-6-8-14-24(22)26/h2-14,17,19H,15-16,18H2,1H3,(H,28,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.501 g/mol  logS: -8.05329  SlogP: 5.28727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444663  Sterimol/B1: 2.27436  Sterimol/B2: 2.56915  Sterimol/B3: 5.59538
  Sterimol/B4: 9.60104  Sterimol/L: 20.5132 
 
 Surface and Volume Properties
  Accessible surface: 748.593  Positive charged surface: 408.562  Negative charged surface: 317.781  Volume: 412.125
  Hydrophobic surface: 657.733  Hydrophilic surface: 90.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1

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Ions/Tautomers related molecules: no related molecules available.