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IBS-ZINC05203801

 MMsINC code: MMs01929180
Type: Neutral
Formula: C22H27N3O2
SMILES:   O=C(NC(C(=O)Nc1ccc(cc1)C(C)C)C)C1NCc2c(C1)cccc2
InChI:   InChI=1/C22H27N3O2/c1-14(2)16-8-10-19(11-9-16)25-21(26)15(3)24-22(27)20-12-17-6-4-5-7-18(17)13-23-20/h4-11,14-15,20,23H,12-13H2,1-3H3,(H,24,27)(H,25,26)/t15-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -5.30982  SlogP: 3.23407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243096  Sterimol/B1: 2.48964  Sterimol/B2: 4.6072  Sterimol/B3: 4.65773
  Sterimol/B4: 6.63426  Sterimol/L: 20.2695 
 
 Surface and Volume Properties
  Accessible surface: 681.887  Positive charged surface: 442.274  Negative charged surface: 239.614  Volume: 371.875
  Hydrophobic surface: 525.426  Hydrophilic surface: 156.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.