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NCID-ZINC04774218

 MMsINC code: MMs02403689
Type: Neutral
Formula: C27H36N6O5
SMILES:   O(C(C)(C)C)C(=O)C(NC(=O)c1ccc(N(Cc2nc(C#N)c(nc2)N)C)cc1)CCC(
OC(C)(C)C)=O
InChI:   InChI=1/C27H36N6O5/c1-26(2,3)37-22(34)13-12-20(25(36)38-27(4,5)6)32-24(35)17-8-10-19(11-9-17)33(7)16-18-15-30-23(29)21(14-28)31-18/h8-11,15,20H,12-13,16H2,1-7H3,(H2,29,30)(H,32,35)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.622 g/mol  logS: -4.26224  SlogP: 3.39528  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142454  Sterimol/B1: 3.34645  Sterimol/B2: 4.15145  Sterimol/B3: 7.08242
  Sterimol/B4: 11.912  Sterimol/L: 19.1428 
 
 Surface and Volume Properties
  Accessible surface: 896.961  Positive charged surface: 612.49  Negative charged surface: 284.471  Volume: 508.125
  Hydrophobic surface: 547.467  Hydrophilic surface: 349.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.