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ASINEX-ZINC04968020

 MMsINC code: MMs00416886
Type: Neutral
Formula: C20H26N4O3
SMILES:   O(C)c1cc(NC(=O)C2CCCN(C2)c2nc(cc(n2)C)C)ccc1OC
InChI:   InChI=1/C20H26N4O3/c1-13-10-14(2)22-20(21-13)24-9-5-6-15(12-24)19(25)23-16-7-8-17(26-3)18(11-16)27-4/h7-8,10-11,15H,5-6,9,12H2,1-4H3,(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -3.84972  SlogP: 2.96574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100808  Sterimol/B1: 2.23461  Sterimol/B2: 2.76805  Sterimol/B3: 6.45082
  Sterimol/B4: 9.12698  Sterimol/L: 19.0773 
 
 Surface and Volume Properties
  Accessible surface: 678.226  Positive charged surface: 525.237  Negative charged surface: 152.99  Volume: 365.125
  Hydrophobic surface: 605.292  Hydrophilic surface: 72.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.