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CHEMDIV-ZINC03615463

 MMsINC code: MMs00911371
Type: Neutral
Formula: C22H27N3O3
SMILES:   O=C(Nc1ccc(cc1)C(C)C)C(N(C(=O)CNC(=O)C)C)c1ccccc1
InChI:   InChI=1/C22H27N3O3/c1-15(2)17-10-12-19(13-11-17)24-22(28)21(18-8-6-5-7-9-18)25(4)20(27)14-23-16(3)26/h5-13,15,21H,14H2,1-4H3,(H,23,26)(H,24,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -5.10574  SlogP: 3.1798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691658  Sterimol/B1: 2.7793  Sterimol/B2: 4.09599  Sterimol/B3: 4.79496
  Sterimol/B4: 9.00644  Sterimol/L: 19.534 
 
 Surface and Volume Properties
  Accessible surface: 696.999  Positive charged surface: 443.766  Negative charged surface: 253.233  Volume: 383.25
  Hydrophobic surface: 540.536  Hydrophilic surface: 156.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.