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PUBCHEM-ZINC02105327

 MMsINC code: MMs02872854
Type: Neutral
Formula: C28H28N2O
SMILES:   O=C(NC(C)c1ccccc1)c1cc(nc2c1cccc2)-c1ccc(cc1)CC(C)C
InChI:   InChI=1/C28H28N2O/c1-19(2)17-21-13-15-23(16-14-21)27-18-25(24-11-7-8-12-26(24)30-27)28(31)29-20(3)22-9-5-4-6-10-22/h4-16,18-20H,17H2,1-3H3,(H,29,31)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.545 g/mol  logS: -8.62942  SlogP: 6.68677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426937  Sterimol/B1: 2.45246  Sterimol/B2: 4.90144  Sterimol/B3: 5.79394
  Sterimol/B4: 10.496  Sterimol/L: 17.1527 
 
 Surface and Volume Properties
  Accessible surface: 734.414  Positive charged surface: 424.256  Negative charged surface: 298.967  Volume: 426.75
  Hydrophobic surface: 631.172  Hydrophilic surface: 103.242
 
 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.