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IBS-ZINC05047179

 MMsINC code: MMs01917416
Type: Neutral
Formula: C22H28N4O3
SMILES:   O1CCCC1Cn1c2nc3c(nc2c(C(OCCCCCC)=O)c1N)cccc3
InChI:   InChI=1/C22H28N4O3/c1-2-3-4-7-12-29-22(27)18-19-21(25-17-11-6-5-10-16(17)24-19)26(20(18)23)14-15-9-8-13-28-15/h5-6,10-11,15H,2-4,7-9,12-14,23H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -5.72994  SlogP: 4.3492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763895  Sterimol/B1: 2.77234  Sterimol/B2: 5.34246  Sterimol/B3: 6.21237
  Sterimol/B4: 8.43618  Sterimol/L: 19.4434 
 
 Surface and Volume Properties
  Accessible surface: 726.764  Positive charged surface: 526.855  Negative charged surface: 199.908  Volume: 390.25
  Hydrophobic surface: 586.13  Hydrophilic surface: 140.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.