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IBS-ZINC02354081

 MMsINC code: MMs01841315
Type: Neutral
Formula: C27H28N2O2
SMILES:   O(C)c1cc(ccc1)C1N(C(=O)C(Nc2ccc(cc2)CC)=C1)c1ccc(cc1)CC
InChI:   InChI=1/C27H28N2O2/c1-4-19-9-13-22(14-10-19)28-25-18-26(21-7-6-8-24(17-21)31-3)29(27(25)30)23-15-11-20(5-2)12-16-23/h6-18,26,28H,4-5H2,1-3H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -7.58855  SlogP: 5.99934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155045  Sterimol/B1: 2.48475  Sterimol/B2: 5.07646  Sterimol/B3: 6.22441
  Sterimol/B4: 8.65549  Sterimol/L: 15.9014 
 
 Surface and Volume Properties
  Accessible surface: 726.701  Positive charged surface: 482.293  Negative charged surface: 244.408  Volume: 425
  Hydrophobic surface: 615.383  Hydrophilic surface: 111.318
 
 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.