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ENAMINE-ZINC05284993

 MMsINC code: MMs01607100
Type: Neutral
Formula: C21H31N3O4
SMILES:   O1CCN(CC1)C(=O)C(NC(=O)c1ccccc1NC(=O)C(C)(C)C)C(C)C
InChI:   InChI=1/C21H31N3O4/c1-14(2)17(19(26)24-10-12-28-13-11-24)23-18(25)15-8-6-7-9-16(15)22-20(27)21(3,4)5/h6-9,14,17H,10-13H2,1-5H3,(H,22,27)(H,23,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.496 g/mol  logS: -3.43458  SlogP: 2.2844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104058  Sterimol/B1: 3.15019  Sterimol/B2: 3.96808  Sterimol/B3: 6.06475
  Sterimol/B4: 7.91032  Sterimol/L: 17.1438 
 
 Surface and Volume Properties
  Accessible surface: 663.495  Positive charged surface: 465.209  Negative charged surface: 198.286  Volume: 388
  Hydrophobic surface: 512.154  Hydrophilic surface: 151.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.