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CHEMDIV-ZINC03007691

 MMsINC code: MMs00901203
Type: Neutral
Formula: C20H25N3O5
SMILES:   O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)C(=O)NC(COC)C
InChI:   InChI=1/C20H25N3O5/c1-14(13-27-2)21-20(26)19(25)16-11-23(17-6-4-3-5-15(16)17)12-18(24)22-7-9-28-10-8-22/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,21,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.436 g/mol  logS: -2.87418  SlogP: 1.1003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567803  Sterimol/B1: 2.06067  Sterimol/B2: 3.08534  Sterimol/B3: 5.52176
  Sterimol/B4: 9.27058  Sterimol/L: 18.272 
 
 Surface and Volume Properties
  Accessible surface: 680.79  Positive charged surface: 500.773  Negative charged surface: 174.333  Volume: 368.75
  Hydrophobic surface: 546.327  Hydrophilic surface: 134.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.