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ENAMINE-ZINC03372736

 MMsINC code: MMs01402738
Type: Neutral
Formula: C25H29NO4
SMILES:   O1c2c(cc(cc2)C)/C(=N/C(C(C)C)C(O)=O)/C=C1c1ccc(OCCCC)cc1
InChI:   InChI=1/C25H29NO4/c1-5-6-13-29-19-10-8-18(9-11-19)23-15-21(26-24(16(2)3)25(27)28)20-14-17(4)7-12-22(20)30-23/h7-12,14-16,24H,5-6,13H2,1-4H3,(H,27,28)/b26-21-/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -6.93835  SlogP: 5.50572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258604  Sterimol/B1: 3.74165  Sterimol/B2: 4.28177  Sterimol/B3: 4.6619
  Sterimol/B4: 6.84891  Sterimol/L: 20.3083 
 
 Surface and Volume Properties
  Accessible surface: 726.163  Positive charged surface: 469.027  Negative charged surface: 257.136  Volume: 408.75
  Hydrophobic surface: 583.46  Hydrophilic surface: 142.703
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01402739
ENAMINE-ZINC03372736