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CHEMBLOCK-ZINC01080723

 MMsINC code: MMs00515396
Type: Neutral
Formula: C22H28N2O2
SMILES:   O=C(NC(Cc1ccccc1)C(=O)N)C(C)c1ccc(cc1)CC(C)C
InChI:   InChI=1/C22H28N2O2/c1-15(2)13-18-9-11-19(12-10-18)16(3)22(26)24-20(21(23)25)14-17-7-5-4-6-8-17/h4-12,15-16,20H,13-14H2,1-3H3,(H2,23,25)(H,24,26)/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.478 g/mol  logS: -5.92176  SlogP: 3.20134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828681  Sterimol/B1: 3.17193  Sterimol/B2: 5.5373  Sterimol/B3: 5.701
  Sterimol/B4: 6.10282  Sterimol/L: 17.1867 
 
 Surface and Volume Properties
  Accessible surface: 651.026  Positive charged surface: 414.616  Negative charged surface: 236.41  Volume: 370.75
  Hydrophobic surface: 485.377  Hydrophilic surface: 165.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.