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ASINEX-ZINC04849613

 MMsINC code: MMs00379995
Type: Neutral
Formula: C22H28N4O3
SMILES:   O=C(Nc1nccc(c1)C)CCC(=O)N(Cc1ccccc1)CC(=O)NC(C)C
InChI:   InChI=1/C22H28N4O3/c1-16(2)24-21(28)15-26(14-18-7-5-4-6-8-18)22(29)10-9-20(27)25-19-13-17(3)11-12-23-19/h4-8,11-13,16H,9-10,14-15H2,1-3H3,(H,24,28)(H,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -3.53932  SlogP: 2.92852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325939  Sterimol/B1: 2.88022  Sterimol/B2: 3.93027  Sterimol/B3: 3.97862
  Sterimol/B4: 9.88648  Sterimol/L: 20.4888 
 
 Surface and Volume Properties
  Accessible surface: 728.352  Positive charged surface: 491.17  Negative charged surface: 237.182  Volume: 396.125
  Hydrophobic surface: 560.192  Hydrophilic surface: 168.16
 
 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.