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CHEMBLOCK-ZINC04722007

 MMsINC code: MMs00573552
Type: Neutral
Formula: C20H21N3O3
SMILES:   O=C1NC(=O)N(C=C1NCCc1ccccc1)COCc1ccccc1
InChI:   InChI=1/C20H21N3O3/c24-19-18(21-12-11-16-7-3-1-4-8-16)13-23(20(25)22-19)15-26-14-17-9-5-2-6-10-17/h1-10,13,21H,11-12,14-15H2,(H,22,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -3.58496  SlogP: 2.65257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060968  Sterimol/B1: 3.41157  Sterimol/B2: 3.9265  Sterimol/B3: 4.00342
  Sterimol/B4: 6.22339  Sterimol/L: 19.5977 
 
 Surface and Volume Properties
  Accessible surface: 645.189  Positive charged surface: 392.751  Negative charged surface: 252.439  Volume: 339.875
  Hydrophobic surface: 501.251  Hydrophilic surface: 143.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.