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ASINEX-ZINC00802373

 MMsINC code: MMs00170785
Type: Neutral
Formula: C25H24N2O3
SMILES:   O=C1N(CC(=O)N2CCCCC2)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C25H24N2O3/c28-19(26-12-6-1-7-13-26)14-27-24(29)22-20-15-8-2-3-9-16(15)21(23(22)25(27)30)18-11-5-4-10-17(18)20/h2-5,8-11,20-23H,1,6-7,12-14H2/t20-,21+,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -4.17962  SlogP: 2.8911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879781  Sterimol/B1: 2.26792  Sterimol/B2: 3.63985  Sterimol/B3: 4.57853
  Sterimol/B4: 8.76058  Sterimol/L: 16.5329 
 
 Surface and Volume Properties
  Accessible surface: 652.29  Positive charged surface: 414.065  Negative charged surface: 238.225  Volume: 380.625
  Hydrophobic surface: 551.06  Hydrophilic surface: 101.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.