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CHEMDIV-ZINC03615456

 MMsINC code: MMs00911369
Type: Neutral
Formula: C21H25N3O3
SMILES:   O=C(Nc1ccc(cc1)C(C)C)C(NC(=O)CNC(=O)C)c1ccccc1
InChI:   InChI=1/C21H25N3O3/c1-14(2)16-9-11-18(12-10-16)23-21(27)20(17-7-5-4-6-8-17)24-19(26)13-22-15(3)25/h4-12,14,20H,13H2,1-3H3,(H,22,25)(H,23,27)(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -5.21173  SlogP: 2.8376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488855  Sterimol/B1: 2.59762  Sterimol/B2: 3.63564  Sterimol/B3: 5.05748
  Sterimol/B4: 8.05239  Sterimol/L: 20.1979 
 
 Surface and Volume Properties
  Accessible surface: 690.621  Positive charged surface: 427.965  Negative charged surface: 262.656  Volume: 366.375
  Hydrophobic surface: 522.75  Hydrophilic surface: 167.871
 
 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.