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IBS-ZINC02432523

 MMsINC code: MMs01862359
Type: Neutral
Formula: C20H26N4O2
SMILES:   o1c2c(ncnc2NCCCO)c2c3c(CCCC3)c(nc12)CC(C)C
InChI:   InChI=1/C20H26N4O2/c1-12(2)10-15-13-6-3-4-7-14(13)16-17-18(26-20(16)24-15)19(23-11-22-17)21-8-5-9-25/h11-12,25H,3-10H2,1-2H3,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -6.27025  SlogP: 3.64251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297636  Sterimol/B1: 2.27882  Sterimol/B2: 3.27935  Sterimol/B3: 3.55169
  Sterimol/B4: 9.14654  Sterimol/L: 18.36 
 
 Surface and Volume Properties
  Accessible surface: 630.247  Positive charged surface: 494.405  Negative charged surface: 129.881  Volume: 347
  Hydrophobic surface: 422.941  Hydrophilic surface: 207.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.