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PUBCHEM-ZINC04172659

 MMsINC code: MMs03095991
Type: Neutral
Formula: C30H33N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)N1CCC(CC1)Cc1ccccc1)c1n2c(nc1)C(=CC=C2
)C
InChI:   InChI=1/C30H33N3O2/c1-22-8-7-15-33-28(21-31-30(22)33)27(25-11-6-12-26(19-25)35-2)20-29(34)32-16-13-24(14-17-32)18-23-9-4-3-5-10-23/h3-12,15,19,21,24,27H,13-14,16-18,20H2,1-2H3/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.613 g/mol  logS: -5.23349  SlogP: 5.78257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806159  Sterimol/B1: 2.16259  Sterimol/B2: 4.15515  Sterimol/B3: 5.20341
  Sterimol/B4: 12.5814  Sterimol/L: 18.5829 
 
 Surface and Volume Properties
  Accessible surface: 800.534  Positive charged surface: 548.817  Negative charged surface: 251.717  Volume: 476.625
  Hydrophobic surface: 758.169  Hydrophilic surface: 42.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.