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ASINEX-ZINC04550348

 MMsINC code: MMs00351455
Type: Neutral
Formula: C23H30N2O3
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)N2CCCCC2C)C(=O)C2C1CCCC2
InChI:   InChI=1/C23H30N2O3/c1-16-9-7-8-14-24(16)23(28)20(15-17-10-3-2-4-11-17)25-21(26)18-12-5-6-13-19(18)22(25)27/h2-4,10-11,16,18-20H,5-9,12-15H2,1H3/t16-,18-,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -4.26636  SlogP: 3.17387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162979  Sterimol/B1: 2.34989  Sterimol/B2: 3.22447  Sterimol/B3: 5.75478
  Sterimol/B4: 9.75467  Sterimol/L: 13.5573 
 
 Surface and Volume Properties
  Accessible surface: 616.366  Positive charged surface: 428.998  Negative charged surface: 187.368  Volume: 380.125
  Hydrophobic surface: 554.924  Hydrophilic surface: 61.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.