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CHEMDIV-ZINC03615472

 MMsINC code: MMs00911374
Type: Neutral
Formula: C22H27N3O3
SMILES:   O=C(Nc1ccc(cc1)C(C)C)C(NC(=O)CNC(=O)C)c1ccc(cc1)C
InChI:   InChI=1/C22H27N3O3/c1-14(2)17-9-11-19(12-10-17)24-22(28)21(18-7-5-15(3)6-8-18)25-20(27)13-23-16(4)26/h5-12,14,21H,13H2,1-4H3,(H,23,26)(H,24,28)(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -5.68565  SlogP: 3.14602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532681  Sterimol/B1: 2.07362  Sterimol/B2: 3.28695  Sterimol/B3: 4.45547
  Sterimol/B4: 10.3309  Sterimol/L: 20.2466 
 
 Surface and Volume Properties
  Accessible surface: 717.518  Positive charged surface: 455.117  Negative charged surface: 262.401  Volume: 384.125
  Hydrophobic surface: 547.797  Hydrophilic surface: 169.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.