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NCID-ZINC04782910

 MMsINC code: MMs02405378
Type: Neutral
Formula: C38H44N2O6
SMILES:   O(c1cc(ccc1O)CC1N(CCc2c1cc(OC)c(OC)c2)C)c1ccc(cc1)CC1N(CCc2c
1cc(OC)c(OC)c2)C
InChI:   InChI=1/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=259.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 624.778 g/mol  logS: -6.77654  SlogP: 6.95318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111878  Sterimol/B1: 2.06838  Sterimol/B2: 5.35796  Sterimol/B3: 5.61439
  Sterimol/B4: 10.0139  Sterimol/L: 21.2131 
 
 Surface and Volume Properties
  Accessible surface: 925.909  Positive charged surface: 760.067  Negative charged surface: 165.842  Volume: 612.875
  Hydrophobic surface: 840.815  Hydrophilic surface: 85.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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


MMs02405379
NCID-ZINC04782910