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ASINEX-ZINC00792454

 MMsINC code: MMs00165285
Type: Neutral
Formula: C22H32N2O3
SMILES:   O1CCCC1CNC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C22H32N2O3/c1-22(2,3)18-8-6-17(7-9-18)21(26)24-12-10-16(11-13-24)20(25)23-15-19-5-4-14-27-19/h6-9,16,19H,4-5,10-15H2,1-3H3,(H,23,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.509 g/mol  logS: -4.62105  SlogP: 3.1315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432729  Sterimol/B1: 2.20391  Sterimol/B2: 2.45028  Sterimol/B3: 5.03329
  Sterimol/B4: 6.62009  Sterimol/L: 21.3736 
 
 Surface and Volume Properties
  Accessible surface: 683.811  Positive charged surface: 504.588  Negative charged surface: 179.223  Volume: 380.75
  Hydrophobic surface: 553.868  Hydrophilic surface: 129.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.