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ASINEX-ZINC04897661

 MMsINC code: MMs00398182
Type: Neutral
Formula: C24H29N3O3
SMILES:   O=C(N1CCC(NC(=O)C(NC(=O)C)Cc2cc(ccc2)C)CC1)c1ccccc1
InChI:   InChI=1/C24H29N3O3/c1-17-7-6-8-19(15-17)16-22(25-18(2)28)23(29)26-21-11-13-27(14-12-21)24(30)20-9-4-3-5-10-20/h3-10,15,21-22H,11-14,16H2,1-2H3,(H,25,28)(H,26,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.63319  SlogP: 2.46319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657733  Sterimol/B1: 2.12821  Sterimol/B2: 2.92101  Sterimol/B3: 5.76664
  Sterimol/B4: 9.69638  Sterimol/L: 19.5351 
 
 Surface and Volume Properties
  Accessible surface: 715.172  Positive charged surface: 455.99  Negative charged surface: 259.182  Volume: 405.625
  Hydrophobic surface: 620.451  Hydrophilic surface: 94.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.