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ASINEX-ZINC03109900

 MMsINC code: MMs00286190
Type: Neutral
Formula: C25H30N2O3
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)N(CC(C)C)CC(C)C)C(=O)c2c1cccc2
InChI:   InChI=1/C25H30N2O3/c1-17(2)15-26(16-18(3)4)25(30)22(14-19-10-6-5-7-11-19)27-23(28)20-12-8-9-13-21(20)24(27)29/h5-13,17-18,22H,14-16H2,1-4H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -5.29218  SlogP: 4.03447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203481  Sterimol/B1: 2.3923  Sterimol/B2: 3.37185  Sterimol/B3: 5.95086
  Sterimol/B4: 9.61975  Sterimol/L: 15.0523 
 
 Surface and Volume Properties
  Accessible surface: 671.162  Positive charged surface: 389.615  Negative charged surface: 281.547  Volume: 413
  Hydrophobic surface: 530.331  Hydrophilic surface: 140.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.