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IFLAB-ZINC04479589

 MMsINC code: MMs02053076
Type: Neutral
Formula: C22H27N3O3
SMILES:   O(C)c1ccc(N2CC(NC(=O)NC(CCc3ccccc3)C)CC2=O)cc1
InChI:   InChI=1/C22H27N3O3/c1-16(8-9-17-6-4-3-5-7-17)23-22(27)24-18-14-21(26)25(15-18)19-10-12-20(28-2)13-11-19/h3-7,10-13,16,18H,8-9,14-15H2,1-2H3,(H2,23,24,27)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -3.93426  SlogP: 3.12097  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0207674  Sterimol/B1: 2.08144  Sterimol/B2: 2.90599  Sterimol/B3: 3.86886
  Sterimol/B4: 8.16704  Sterimol/L: 22.4923 
 
 Surface and Volume Properties
  Accessible surface: 699.207  Positive charged surface: 471.164  Negative charged surface: 228.043  Volume: 381.125
  Hydrophobic surface: 583.448  Hydrophilic surface: 115.759
 
 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.