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CHEMDIV-ZINC01829102

 MMsINC code: MMs00868869
Type: Neutral
Formula: C35H30N2O5
SMILES:   O(Cc1cc(ccc1OC)C1Nc2c(cccc2)C(=O)N1c1c2c(ccc1)cccc2)c1ccccc1
C(OCC)=O
InChI:   InChI=1/C35H30N2O5/c1-3-41-35(39)28-15-7-9-18-32(28)42-22-25-21-24(19-20-31(25)40-2)33-36-29-16-8-6-14-27(29)34(38)37(33)30-17-10-12-23-11-4-5-13-26(23)30/h4-21,33,36H,3,22H2,1-2H3/t33-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.634 g/mol  logS: -9.29829  SlogP: 7.7371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150097  Sterimol/B1: 2.38415  Sterimol/B2: 3.34779  Sterimol/B3: 7.68227
  Sterimol/B4: 13.165  Sterimol/L: 18.8942 
 
 Surface and Volume Properties
  Accessible surface: 846.362  Positive charged surface: 516.062  Negative charged surface: 320.43  Volume: 536.25
  Hydrophobic surface: 763.412  Hydrophilic surface: 82.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.