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NCID-ZINC05842981

 MMsINC code: MMs02506062
Type: Neutral
Formula: C29H32N2O3
SMILES:   O(C)c1ccc(N2C(=O)C3C4C(CC(CC4(C)C)(C)C)c4c([nH]c5c4cccc5)C3C
2=O)cc1
InChI:   InChI=1/C29H32N2O3/c1-28(2)14-19-21-18-8-6-7-9-20(18)30-25(21)23-22(24(19)29(3,4)15-28)26(32)31(27(23)33)16-10-12-17(34-5)13-11-16/h6-13,19,22-24,30H,14-15H2,1-5H3/t19-,22+,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.586 g/mol  logS: -8.3761  SlogP: 6.0093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236376  Sterimol/B1: 2.67181  Sterimol/B2: 3.65157  Sterimol/B3: 7.09751
  Sterimol/B4: 9.32675  Sterimol/L: 16.6046 
 
 Surface and Volume Properties
  Accessible surface: 693.029  Positive charged surface: 450.299  Negative charged surface: 238.29  Volume: 447.375
  Hydrophobic surface: 565.617  Hydrophilic surface: 127.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.