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CHEMDIV-ZINC04760317

 MMsINC code: MMs00948212
Type: Neutral
Formula: C26H36N4O4S
SMILES:   s1cccc1C1N(C)C(=O)c2c(cc(OC)c(OC)c2)C1C(=O)NCCCN1CCN(CC1)CC
InChI:   InChI=1/C26H36N4O4S/c1-5-29-11-13-30(14-12-29)10-7-9-27-25(31)23-18-16-20(33-3)21(34-4)17-19(18)26(32)28(2)24(23)22-8-6-15-35-22/h6,8,15-17,23-24H,5,7,9-14H2,1-4H3,(H,27,31)/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.664 g/mol  logS: -3.80495  SlogP: 2.9151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117564  Sterimol/B1: 3.64929  Sterimol/B2: 5.52606  Sterimol/B3: 6.32792
  Sterimol/B4: 6.58372  Sterimol/L: 20.5369 
 
 Surface and Volume Properties
  Accessible surface: 822.95  Positive charged surface: 654.72  Negative charged surface: 168.23  Volume: 484.375
  Hydrophobic surface: 729.33  Hydrophilic surface: 93.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00948213
CHEMDIV-ZINC04760317