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PUBCHEM-ZINC04696082

 MMsINC code: MMs03158603
Type: Neutral
Formula: C21H25N3O4
SMILES:   O(CC(=O)NC(C)c1ccccc1)CC(=O)NNC(=O)CCc1ccccc1
InChI:   InChI=1/C21H25N3O4/c1-16(18-10-6-3-7-11-18)22-20(26)14-28-15-21(27)24-23-19(25)13-12-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3,(H,22,26)(H,23,25)(H,24,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -4.16921  SlogP: 1.75607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242545  Sterimol/B1: 2.22371  Sterimol/B2: 2.30029  Sterimol/B3: 5.37625
  Sterimol/B4: 5.72904  Sterimol/L: 25.2264 
 
 Surface and Volume Properties
  Accessible surface: 748.455  Positive charged surface: 454.665  Negative charged surface: 293.79  Volume: 377.875
  Hydrophobic surface: 568.308  Hydrophilic surface: 180.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.