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PUBCHEM-ZINC06616329

 MMsINC code: MMs03821575
Type: Neutral
Formula: C21H30N4O4
SMILES:   O1CCN(CC1)C(=O)NC(CC(C)C)C(=O)NC(C#N)COCc1ccccc1
InChI:   InChI=1/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.495 g/mol  logS: -3.80972  SlogP: 1.93448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112183  Sterimol/B1: 2.07257  Sterimol/B2: 2.9983  Sterimol/B3: 6.96375
  Sterimol/B4: 8.68532  Sterimol/L: 18.8596 
 
 Surface and Volume Properties
  Accessible surface: 715.463  Positive charged surface: 492.33  Negative charged surface: 223.132  Volume: 399.75
  Hydrophobic surface: 544.552  Hydrophilic surface: 170.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.