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SIAL-ZINC05273716

 MMsINC code: MMs03927141
Type: Neutral
Formula: C22H32N8O5
SMILES:   O=C1NC(CC1)C(=O)NCC(=O)NC(CCCNC(N)=N)C(=O)NC(Cc1ccccc1)C(=O)
N
InChI:   InChI=1/C22H32N8O5/c23-19(33)16(11-13-5-2-1-3-6-13)30-21(35)14(7-4-10-26-22(24)25)29-18(32)12-27-20(34)15-8-9-17(31)28-15/h1-3,5-6,14-16H,4,7-12H2,(H2,23,33)(H,27,34)(H,28,31)(H,29,32)(H,30,35)(H4,24,25,26)/t14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.549 g/mol  logS: -3.34536  SlogP: -2.65796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570648  Sterimol/B1: 2.82681  Sterimol/B2: 5.29999  Sterimol/B3: 6.61529
  Sterimol/B4: 8.55182  Sterimol/L: 20.1838 
 
 Surface and Volume Properties
  Accessible surface: 814.772  Positive charged surface: 535.703  Negative charged surface: 279.068  Volume: 452.375
  Hydrophobic surface: 392  Hydrophilic surface: 422.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03927142
SIAL-ZINC05273716