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CHEMSTAR-ZINC04122817

 MMsINC code: MMs01107444
Type: Neutral
Formula: C30H33N3O2
SMILES:   O=C(N1CCN(CC1)c1ccc(NC(=O)\C=C\c2ccc(cc2)C(C)C)cc1)c1ccccc1C
InChI:   InChI=1/C30H33N3O2/c1-22(2)25-11-8-24(9-12-25)10-17-29(34)31-26-13-15-27(16-14-26)32-18-20-33(21-19-32)30(35)28-7-5-4-6-23(28)3/h4-17,22H,18-21H2,1-3H3,(H,31,34)/b17-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.613 g/mol  logS: -7.7497  SlogP: 5.73272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343977  Sterimol/B1: 2.18902  Sterimol/B2: 4.44763  Sterimol/B3: 4.59055
  Sterimol/B4: 6.91595  Sterimol/L: 25.7918 
 
 Surface and Volume Properties
  Accessible surface: 822.889  Positive charged surface: 521.106  Negative charged surface: 301.783  Volume: 479.5
  Hydrophobic surface: 698.652  Hydrophilic surface: 124.237
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.