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ASINEX-ZINC04967642

 MMsINC code: MMs00416493
Type: Neutral
Formula: C20H26N4O2
SMILES:   O(CC)c1ccccc1NC(=O)C1CCCN(C1)c1nc(cc(n1)C)C
InChI:   InChI=1/C20H26N4O2/c1-4-26-18-10-6-5-9-17(18)23-19(25)16-8-7-11-24(13-16)20-21-14(2)12-15(3)22-20/h5-6,9-10,12,16H,4,7-8,11,13H2,1-3H3,(H,23,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -4.12655  SlogP: 3.34724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140023  Sterimol/B1: 2.32081  Sterimol/B2: 2.42898  Sterimol/B3: 7.15713
  Sterimol/B4: 8.53841  Sterimol/L: 16.7563 
 
 Surface and Volume Properties
  Accessible surface: 667.784  Positive charged surface: 479.783  Negative charged surface: 188.002  Volume: 355.5
  Hydrophobic surface: 588.157  Hydrophilic surface: 79.627
 
 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.