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NCID-ZINC05841603

 MMsINC code: MMs02505740
Type: Neutral
Formula: C29H32N2O4
SMILES:   O(C)c1ccc(N2C(=O)C3C(c4[nH]c5c(cc(OC)cc5)c4C4C3CC(CC4)C(C)C)
C2=O)cc1
InChI:   InChI=1/C29H32N2O4/c1-15(2)16-5-11-20-21(13-16)25-26(27-24(20)22-14-19(35-4)10-12-23(22)30-27)29(33)31(28(25)32)17-6-8-18(34-3)9-7-17/h6-10,12,14-16,20-21,25-26,30H,5,11,13H2,1-4H3/t16-,20-,21-,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.585 g/mol  logS: -7.91126  SlogP: 5.6278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327018  Sterimol/B1: 2.93118  Sterimol/B2: 3.31637  Sterimol/B3: 3.32667
  Sterimol/B4: 11.0273  Sterimol/L: 21.5596 
 
 Surface and Volume Properties
  Accessible surface: 737.607  Positive charged surface: 514.178  Negative charged surface: 218.012  Volume: 455.375
  Hydrophobic surface: 613.718  Hydrophilic surface: 123.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.