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IBS-ZINC05347921

 MMsINC code: MMs01942761
Type: Neutral
Formula: C20H22N4O3
SMILES:   o1c2ncnc(NCCN(CC)CC)c2c(c1-c1occc1)-c1occc1
InChI:   InChI=1/C20H22N4O3/c1-3-24(4-2)10-9-21-19-17-16(14-7-5-11-25-14)18(15-8-6-12-26-15)27-20(17)23-13-22-19/h5-8,11-13H,3-4,9-10H2,1-2H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.421 g/mol  logS: -7.11406  SlogP: 4.4965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051957  Sterimol/B1: 2.57366  Sterimol/B2: 4.91974  Sterimol/B3: 5.63392
  Sterimol/B4: 6.26919  Sterimol/L: 18.0393 
 
 Surface and Volume Properties
  Accessible surface: 648.606  Positive charged surface: 431.086  Negative charged surface: 211.676  Volume: 354.25
  Hydrophobic surface: 494.614  Hydrophilic surface: 153.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01942762
IBS-ZINC05347921