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ENAMINE-ZINC03173859

 MMsINC code: MMs01295097
Type: Neutral
Formula: C21H25N3O3
SMILES:   OCCNC(=O)/C(/NC(=O)c1ccc(cc1)C(C)(C)C)=C/c1cccnc1
InChI:   InChI=1/C21H25N3O3/c1-21(2,3)17-8-6-16(7-9-17)19(26)24-18(20(27)23-11-12-25)13-15-5-4-10-22-14-15/h4-10,13-14,25H,11-12H2,1-3H3,(H,23,27)(H,24,26)/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.449 g/mol  logS: -4.60175  SlogP: 2.2585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482421  Sterimol/B1: 2.64365  Sterimol/B2: 4.30526  Sterimol/B3: 4.64476
  Sterimol/B4: 5.74927  Sterimol/L: 18.5555 
 
 Surface and Volume Properties
  Accessible surface: 643.083  Positive charged surface: 439.643  Negative charged surface: 203.441  Volume: 363.75
  Hydrophobic surface: 467.666  Hydrophilic surface: 175.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.