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ASINEX-ZINC00593173

 MMsINC code: MMs00140447
Type: Neutral
Formula: C25H26N2O3
SMILES:   O(C)c1cc(ccc1OC)C(=O)N1c2c(cccc2)C(Nc2ccccc2)CC1C
InChI:   InChI=1/C25H26N2O3/c1-17-15-21(26-19-9-5-4-6-10-19)20-11-7-8-12-22(20)27(17)25(28)18-13-14-23(29-2)24(16-18)30-3/h4-14,16-17,21,26H,15H2,1-3H3/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=236.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.494 g/mol  logS: -5.59182  SlogP: 5.3915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863059  Sterimol/B1: 2.19843  Sterimol/B2: 2.98775  Sterimol/B3: 4.90368
  Sterimol/B4: 9.80285  Sterimol/L: 18.0011 
 
 Surface and Volume Properties
  Accessible surface: 653.757  Positive charged surface: 455.376  Negative charged surface: 198.381  Volume: 391.625
  Hydrophobic surface: 582.698  Hydrophilic surface: 71.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.