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ASINEX-ZINC00880536

 MMsINC code: MMs00205685
Type: Neutral
Formula: C24H31N3O5
SMILES:   O1CCCC1CN(CC1=Cc2c(NC1=O)cc1OCCOc1c2)C(=O)NC1CCCCC1
InChI:   InChI=1/C24H31N3O5/c28-23-17(11-16-12-21-22(13-20(16)26-23)32-10-9-31-21)14-27(15-19-7-4-8-30-19)24(29)25-18-5-2-1-3-6-18/h11-13,18-19H,1-10,14-15H2,(H,25,29)(H,26,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.528 g/mol  logS: -4.54834  SlogP: 3.3166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675211  Sterimol/B1: 2.66322  Sterimol/B2: 4.7659  Sterimol/B3: 6.05401
  Sterimol/B4: 8.28553  Sterimol/L: 17.0627 
 
 Surface and Volume Properties
  Accessible surface: 727.255  Positive charged surface: 569.43  Negative charged surface: 157.825  Volume: 422.375
  Hydrophobic surface: 624.292  Hydrophilic surface: 102.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.