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ENAMINE-ZINC03517628

 MMsINC code: MMs01487098
Type: Neutral
Formula: C23H30N2O4
SMILES:   O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)NCCc1ccc(OC)cc1
InChI:   InChI=1/C23H30N2O4/c1-5-29-20-9-7-6-8-19(20)22(26)25-21(16(2)3)23(27)24-15-14-17-10-12-18(28-4)13-11-17/h6-13,16,21H,5,14-15H2,1-4H3,(H,24,27)(H,25,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.503 g/mol  logS: -4.69167  SlogP: 3.20717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644968  Sterimol/B1: 2.51919  Sterimol/B2: 2.56404  Sterimol/B3: 6.8771
  Sterimol/B4: 7.83372  Sterimol/L: 22.1676 
 
 Surface and Volume Properties
  Accessible surface: 737.5  Positive charged surface: 508.835  Negative charged surface: 228.665  Volume: 402.875
  Hydrophobic surface: 613.572  Hydrophilic surface: 123.928
 
 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.