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ASINEX-ZINC04897636

 MMsINC code: MMs00398163
Type: Neutral
Formula: C23H27N3O3
SMILES:   O=C(N1CCC(NC(=O)C(NC(=O)C)Cc2ccccc2)CC1)c1ccccc1
InChI:   InChI=1/C23H27N3O3/c1-17(27)24-21(16-18-8-4-2-5-9-18)22(28)25-20-12-14-26(15-13-20)23(29)19-10-6-3-7-11-19/h2-11,20-21H,12-16H2,1H3,(H,24,27)(H,25,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -4.15927  SlogP: 2.15477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111469  Sterimol/B1: 2.12901  Sterimol/B2: 4.68708  Sterimol/B3: 5.22626
  Sterimol/B4: 8.91742  Sterimol/L: 18.4057 
 
 Surface and Volume Properties
  Accessible surface: 686.735  Positive charged surface: 433.43  Negative charged surface: 253.306  Volume: 388.875
  Hydrophobic surface: 588.065  Hydrophilic surface: 98.67
 
 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.