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ANALYTICONDISCOVERY-ZINC05399052

 MMsINC code: MMs00036283
Type: Neutral
Formula: C22H27N5O4
SMILES:   O1C2C(OCC2OC(=O)NCC=C)C(Nc2nc(ccn2)-c2ccc(N(C)C)cc2)C1
InChI:   InChI=1/C22H27N5O4/c1-4-10-24-22(28)31-18-13-30-19-17(12-29-20(18)19)26-21-23-11-9-16(25-21)14-5-7-15(8-6-14)27(2)3/h4-9,11,17-20H,1,10,12-13H2,2-3H3,(H,24,28)(H,23,25,26)/t17-,18+,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=81.1132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.489 g/mol  logS: -4.33711  SlogP: 2.0685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021523  Sterimol/B1: 1.98356  Sterimol/B2: 3.70643  Sterimol/B3: 4.40525
  Sterimol/B4: 8.18773  Sterimol/L: 25.5591 
 
 Surface and Volume Properties
  Accessible surface: 756.737  Positive charged surface: 570.107  Negative charged surface: 181.319  Volume: 406.875
  Hydrophobic surface: 566.878  Hydrophilic surface: 189.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.