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ASINEX-ZINC00851505

 MMsINC code: MMs00192746
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=242.514 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: 0.107367  Sterimol/B1: 2.11779  Sterimol/B2: 2.3739  Sterimol/B3: 6.00636
  Sterimol/B4: 9.01084  Sterimol/L: 16.9449 
 
 Surface and Volume Properties
  Accessible surface: 672.015  Positive charged surface: 466.197  Negative charged surface: 205.818  Volume: 392.375
  Hydrophobic surface: 600.906  Hydrophilic surface: 71.109
 
 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.