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ENAMINE-ZINC06786440

 MMsINC code: MMs01696571
Type: Neutral
Formula: C21H26N2O4
SMILES:   O1C(CN(CC1C)C(=O)COC(=O)c1cc2c3CCCCc3[nH]c2cc1)C
InChI:   InChI=1/C21H26N2O4/c1-13-10-23(11-14(2)27-13)20(24)12-26-21(25)15-7-8-19-17(9-15)16-5-3-4-6-18(16)22-19/h7-9,13-14,22H,3-6,10-12H2,1-2H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -4.1578  SlogP: 2.83924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243295  Sterimol/B1: 2.2331  Sterimol/B2: 3.63726  Sterimol/B3: 4.93204
  Sterimol/B4: 6.15368  Sterimol/L: 19.6315 
 
 Surface and Volume Properties
  Accessible surface: 653.392  Positive charged surface: 468.633  Negative charged surface: 179.668  Volume: 360.75
  Hydrophobic surface: 502.144  Hydrophilic surface: 151.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.