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PUBCHEM-ZINC03224122

MMsINC code: MMs03008554

Type: Neutral
Formula: C27H26N2O4
SMILES:   O(C(=O)C(NC(=O)c1ccccc1)Cc1ccccc1)CC(=O)N1c2c(CC1C)cccc2
InChI:   InChI=1/C27H26N2O4/c1-19-16-22-14-8-9-15-24(22)29(19)25(30)18-33-27(32)23(17-20-10-4-2-5-11-20)28-26(31)21-12-6-3-7-13-21/h2-15,19,23H,16-18H2,1H3,(H,28,31)/t19-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=142.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.515 g/mol  logS: -6.17007  SlogP: 3.54864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030979  Sterimol/B1: 2.30862  Sterimol/B2: 4.05061  Sterimol/B3: 4.80632
  Sterimol/B4: 8.43248  Sterimol/L: 19.0634 
 
 Surface and Volume Properties
  Accessible surface: 742.868  Positive charged surface: 441.298  Negative charged surface: 301.569  Volume: 430.5
  Hydrophobic surface: 641.533  Hydrophilic surface: 101.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.