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ASINEX-ZINC04966111

 MMsINC code: MMs00414978
Type: Neutral
Formula: C22H30N4O
SMILES:   O=C(Nc1ccc(cc1)C(CC)C)C1CCN(CC1)c1nc(cc(n1)C)C
InChI:   InChI=1/C22H30N4O/c1-5-15(2)18-6-8-20(9-7-18)25-21(27)19-10-12-26(13-11-19)22-23-16(3)14-17(4)24-22/h6-9,14-15,19H,5,10-13H2,1-4H3,(H,25,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.509 g/mol  logS: -5.76854  SlogP: 4.46204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269214  Sterimol/B1: 3.30263  Sterimol/B2: 3.52157  Sterimol/B3: 4.40768
  Sterimol/B4: 5.87658  Sterimol/L: 21.3176 
 
 Surface and Volume Properties
  Accessible surface: 696.979  Positive charged surface: 499.665  Negative charged surface: 197.314  Volume: 380.75
  Hydrophobic surface: 594.614  Hydrophilic surface: 102.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.