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CHEMDIV-ZINC02923044

 MMsINC code: MMs00891677
Type: Neutral
Formula: C27H28N2O2
SMILES:   O(C)c1cc(ccc1)CNC(=O)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C27H28N2O2/c1-20-10-12-21(13-11-20)18-29-19-23(25-8-3-4-9-26(25)29)14-15-27(30)28-17-22-6-5-7-24(16-22)31-2/h3-13,16,19H,14-15,17-18H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.71841  SlogP: 5.78839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376216  Sterimol/B1: 2.94474  Sterimol/B2: 3.16992  Sterimol/B3: 5.08647
  Sterimol/B4: 7.64104  Sterimol/L: 23.1711 
 
 Surface and Volume Properties
  Accessible surface: 767.919  Positive charged surface: 494.11  Negative charged surface: 268.992  Volume: 426
  Hydrophobic surface: 686.754  Hydrophilic surface: 81.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.