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NCID-ZINC05373832

 MMsINC code: MMs02456836
Type: Neutral
Formula: C26H30N2O5
SMILES:   O(C)c1cc2c(cc1OC)ccnc2C1(O)CC2N(CC1)CCc1cc(OC)c(OC)cc12
InChI:   InChI=1/C26H30N2O5/c1-30-21-11-16-5-8-27-25(19(16)14-24(21)33-4)26(29)7-10-28-9-6-17-12-22(31-2)23(32-3)13-18(17)20(28)15-26/h5,8,11-14,20,29H,6-7,9-10,15H2,1-4H3/t20-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.535 g/mol  logS: -4.53212  SlogP: 4.25697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19324  Sterimol/B1: 2.37065  Sterimol/B2: 4.06592  Sterimol/B3: 6.60848
  Sterimol/B4: 8.26272  Sterimol/L: 16.3288 
 
 Surface and Volume Properties
  Accessible surface: 681.291  Positive charged surface: 564.136  Negative charged surface: 108.797  Volume: 427.125
  Hydrophobic surface: 612.336  Hydrophilic surface: 68.955
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02456837
NCID-ZINC05373832