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PUBCHEM-ZINC04172793

 MMsINC code: MMs03096058
Type: Neutral
Formula: C31H29N3O2
SMILES:   O(C)c1cc(ccc1)C(CC(=O)NC(c1ccccc1)c1ccccc1)c1n2c(nc1)C=C(C=C
2)C
InChI:   InChI=1/C31H29N3O2/c1-22-16-17-34-28(21-32-29(34)18-22)27(25-14-9-15-26(19-25)36-2)20-30(35)33-31(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-19,21,27,31H,20H2,1-2H3,(H,33,35)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.592 g/mol  logS: -6.4172  SlogP: 6.3026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185265  Sterimol/B1: 3.44408  Sterimol/B2: 5.16771  Sterimol/B3: 5.60944
  Sterimol/B4: 9.99076  Sterimol/L: 19.178 
 
 Surface and Volume Properties
  Accessible surface: 808.267  Positive charged surface: 502.388  Negative charged surface: 305.879  Volume: 479.875
  Hydrophobic surface: 759.941  Hydrophilic surface: 48.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.