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CHEMDIV-ZINC04790669

 MMsINC code: MMs00955925
Type: Neutral
Formula: C34H31N3O4
SMILES:   O(C)c1cc2C3N(CCc2cc1OC)C(=O)c1c(cccc1)C3C(=O)Nc1cc2c3c(n(c2c
c1)CC)cccc3
InChI:   InChI=1/C34H31N3O4/c1-4-36-27-12-8-7-9-22(27)26-18-21(13-14-28(26)36)35-33(38)31-23-10-5-6-11-24(23)34(39)37-16-15-20-17-29(40-2)30(41-3)19-25(20)32(31)37/h5-14,17-19,31-32H,4,15-16H2,1-3H3,(H,35,38)/t31-,32+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.639 g/mol  logS: -7.89021  SlogP: 6.66897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122683  Sterimol/B1: 2.40522  Sterimol/B2: 3.8788  Sterimol/B3: 7.32925
  Sterimol/B4: 10.4281  Sterimol/L: 19.4932 
 
 Surface and Volume Properties
  Accessible surface: 828.696  Positive charged surface: 534.694  Negative charged surface: 283.206  Volume: 522.375
  Hydrophobic surface: 739.441  Hydrophilic surface: 89.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.