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ASINEX-ZINC04897641

 MMsINC code: MMs00398166
Type: Neutral
Formula: C24H30N4O3
SMILES:   O=C(NC1CCN(CC1)C(=O)Nc1ccc(cc1)C)C(NC(=O)C)Cc1ccccc1
InChI:   InChI=1/C24H30N4O3/c1-17-8-10-20(11-9-17)27-24(31)28-14-12-21(13-15-28)26-23(30)22(25-18(2)29)16-19-6-4-3-5-7-19/h3-11,21-22H,12-16H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -4.53037  SlogP: 2.85489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049044  Sterimol/B1: 2.67603  Sterimol/B2: 4.6438  Sterimol/B3: 5.98926
  Sterimol/B4: 6.62631  Sterimol/L: 22.5617 
 
 Surface and Volume Properties
  Accessible surface: 743.291  Positive charged surface: 483.459  Negative charged surface: 259.832  Volume: 420.25
  Hydrophobic surface: 647.627  Hydrophilic surface: 95.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.