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ASINEX-ZINC04538621

 MMsINC code: MMs00350299
Type: Neutral
Formula: C25H30N2O3
SMILES:   O(Cc1ccccc1)C(=O)N1Cc2c(CC1C(=O)NC1CCCCCC1)cccc2
InChI:   InChI=1/C25H30N2O3/c28-24(26-22-14-6-1-2-7-15-22)23-16-20-12-8-9-13-21(20)17-27(23)25(29)30-18-19-10-4-3-5-11-19/h3-5,8-13,22-23H,1-2,6-7,14-18H2,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.526 g/mol  logS: -5.61254  SlogP: 5.12187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755074  Sterimol/B1: 2.097  Sterimol/B2: 3.63255  Sterimol/B3: 3.65233
  Sterimol/B4: 12.2551  Sterimol/L: 16.8437 
 
 Surface and Volume Properties
  Accessible surface: 710.589  Positive charged surface: 478.938  Negative charged surface: 231.651  Volume: 407
  Hydrophobic surface: 658.952  Hydrophilic surface: 51.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.