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ANALYTICONDISCOVERY-ZINC05438952

 MMsINC code: MMs00038283
Type: Neutral
Formula: C26H27N5O3
SMILES:   O1C2C(OCC2NCc2c3c([nH]c2)cccc3)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1
InChI:   InChI=1/C26H27N5O3/c1-32-18-8-6-16(7-9-18)20-10-11-27-26(30-20)31-23-15-34-24-22(14-33-25(23)24)29-13-17-12-28-21-5-3-2-4-19(17)21/h2-12,22-25,28-29H,13-15H2,1H3,(H,27,30,31)/t22-,23-,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.534 g/mol  logS: -5.5392  SlogP: 3.6364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324439  Sterimol/B1: 3.11447  Sterimol/B2: 3.79735  Sterimol/B3: 4.51389
  Sterimol/B4: 7.90943  Sterimol/L: 23.7147 
 
 Surface and Volume Properties
  Accessible surface: 783.789  Positive charged surface: 546.225  Negative charged surface: 227.472  Volume: 436.75
  Hydrophobic surface: 632.487  Hydrophilic surface: 151.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00038284
ANALYTICONDISCOVERY-ZINC05438952