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CHEMBLOCK-ZINC01062282

 MMsINC code: MMs00512052
Type: Neutral
Formula: C19H28N2O3
SMILES:   O1CCCC1CNC(=O)C(NC(=O)c1ccc(cc1)CC)C(C)C
InChI:   InChI=1/C19H28N2O3/c1-4-14-7-9-15(10-8-14)18(22)21-17(13(2)3)19(23)20-12-16-6-5-11-24-16/h7-10,13,16-17H,4-6,11-12H2,1-3H3,(H,20,23)(H,21,22)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.6554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.444 g/mol  logS: -4.11849  SlogP: 2.29857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062053  Sterimol/B1: 3.18271  Sterimol/B2: 3.38353  Sterimol/B3: 4.65806
  Sterimol/B4: 6.53963  Sterimol/L: 20.1266 
 
 Surface and Volume Properties
  Accessible surface: 634.437  Positive charged surface: 448.111  Negative charged surface: 186.326  Volume: 344.125
  Hydrophobic surface: 507.401  Hydrophilic surface: 127.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.