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CHEMBLOCK-ZINC00059297

 MMsINC code: MMs00491518
Type: Neutral
Formula: C22H26N2O2
SMILES:   O=C(NC1CCC(NC(=O)c2ccc(cc2)C)CC1)c1ccc(cc1)C
InChI:   InChI=1/C22H26N2O2/c1-15-3-7-17(8-4-15)21(25)23-19-11-13-20(14-12-19)24-22(26)18-9-5-16(2)6-10-18/h3-10,19-20H,11-14H2,1-2H3,(H,23,25)(H,24,26)/t19-,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -5.37524  SlogP: 3.77444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033947  Sterimol/B1: 2.97646  Sterimol/B2: 3.21083  Sterimol/B3: 4.10575
  Sterimol/B4: 4.28298  Sterimol/L: 22.5663 
 
 Surface and Volume Properties
  Accessible surface: 664.664  Positive charged surface: 411.294  Negative charged surface: 253.37  Volume: 361.125
  Hydrophobic surface: 594.576  Hydrophilic surface: 70.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.