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PUBCHEM-ZINC03873011

 MMsINC code: MMs03081655
Type: Neutral
Formula: C29H25N3O5
SMILES:   O1C2n3c4c(c5c(CN(C)C5=O)c5c6c(n(c45)C1(C)C(OC)(C2)C(OC)=O)cc
cc6)c1c3cccc1
InChI:   InChI=1/C29H25N3O5/c1-28-29(36-4,27(34)35-3)13-20(37-28)31-18-11-7-5-9-15(18)22-23-17(14-30(2)26(23)33)21-16-10-6-8-12-19(16)32(28)25(21)24(22)31/h5-12,20H,13-14H2,1-4H3/t20-,28+,29+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.535 g/mol  logS: -7.0654  SlogP: 5.3248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09279  Sterimol/B1: 2.21896  Sterimol/B2: 6.71999  Sterimol/B3: 6.96296
  Sterimol/B4: 8.09031  Sterimol/L: 16.6771 
 
 Surface and Volume Properties
  Accessible surface: 694.805  Positive charged surface: 462.64  Negative charged surface: 208.879  Volume: 454.875
  Hydrophobic surface: 615.727  Hydrophilic surface: 79.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.