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NCID-ZINC04946231

 MMsINC code: MMs02417902
Type: Neutral
Formula: C31H38N2O5
SMILES:   O(C)c1cc(OC)ccc1CN1CCCN(Cc2ccc(OC)cc2OC)C1c1cccc(CC=C)c1O
InChI:   InChI=1/C31H38N2O5/c1-6-9-22-10-7-11-27(30(22)34)31-32(20-23-12-14-25(35-2)18-28(23)37-4)16-8-17-33(31)21-24-13-15-26(36-3)19-29(24)38-5/h6-7,10-15,18-19,31,34H,1,8-9,16-17,20-21H2,2-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.654 g/mol  logS: -5.91909  SlogP: 6.19007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178703  Sterimol/B1: 2.4768  Sterimol/B2: 6.24189  Sterimol/B3: 7.44374
  Sterimol/B4: 7.98664  Sterimol/L: 19.1793 
 
 Surface and Volume Properties
  Accessible surface: 825.534  Positive charged surface: 637.255  Negative charged surface: 188.279  Volume: 516.5
  Hydrophobic surface: 733.145  Hydrophilic surface: 92.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.