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IBS-ZINC04313021

 MMsINC code: MMs01884428
Type: Neutral
Formula: C22H26N4O3
SMILES:   O1CCCC1Cn1c2nc3c(nc2c(C(OC2CCCCC2)=O)c1N)cccc3
InChI:   InChI=1/C22H26N4O3/c23-20-18(22(27)29-14-7-2-1-3-8-14)19-21(26(20)13-15-9-6-12-28-15)25-17-11-5-4-10-16(17)24-19/h4-5,10-11,14-15H,1-3,6-9,12-13,23H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -5.12644  SlogP: 4.1016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500921  Sterimol/B1: 2.48093  Sterimol/B2: 3.51831  Sterimol/B3: 3.67678
  Sterimol/B4: 11.4476  Sterimol/L: 17.2273 
 
 Surface and Volume Properties
  Accessible surface: 680.67  Positive charged surface: 485.698  Negative charged surface: 194.973  Volume: 379.75
  Hydrophobic surface: 575.18  Hydrophilic surface: 105.49
 
 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.