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PUBCHEM-ZINC01412864

 MMsINC code: MMs02802748
Type: Neutral
Formula: C27H28N2O2
SMILES:   O=C1N(C(C(=O)NC(Cc2ccccc2)c2ccccc2)(C)C)C(C1)c1ccccc1
InChI:   InChI=1/C27H28N2O2/c1-27(2,29-24(19-25(29)30)22-16-10-5-11-17-22)26(31)28-23(21-14-8-4-9-15-21)18-20-12-6-3-7-13-20/h3-17,23-24H,18-19H2,1-2H3,(H,28,31)/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -5.88004  SlogP: 5.02977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217655  Sterimol/B1: 2.31925  Sterimol/B2: 3.24166  Sterimol/B3: 7.43163
  Sterimol/B4: 9.19582  Sterimol/L: 15.7866 
 
 Surface and Volume Properties
  Accessible surface: 649.673  Positive charged surface: 359.339  Negative charged surface: 251.726  Volume: 423.5
  Hydrophobic surface: 596.194  Hydrophilic surface: 53.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.