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ASINEX-ZINC02915445

 MMsINC code: MMs00281118
Type: Neutral
Formula: C17H22N4O2
SMILES:   O=C(Nc1ccc(cc1)C(C)C)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C17H22N4O2/c1-13(2)14-4-6-15(7-5-14)20-17(23)16(22)19-8-3-10-21-11-9-18-12-21/h4-7,9,11-13H,3,8,10H2,1-2H3,(H,19,22)(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.389 g/mol  logS: -3.75824  SlogP: 2.4179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299492  Sterimol/B1: 2.19925  Sterimol/B2: 2.49224  Sterimol/B3: 4.65367
  Sterimol/B4: 6.15768  Sterimol/L: 20.0706 
 
 Surface and Volume Properties
  Accessible surface: 617.002  Positive charged surface: 435.048  Negative charged surface: 181.954  Volume: 316.375
  Hydrophobic surface: 443.68  Hydrophilic surface: 173.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.