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VITASM-ZINC04498409

 MMsINC code: MMs03952351
Type: Neutral
Formula: C20H17N3O5
SMILES:   O=C/1N(CC(=O)Nc2cc(ccc2)C)C(=O)N\C\1=C/c1ccc(cc1)C(O)=O
InChI:   InChI=1/C20H17N3O5/c1-12-3-2-4-15(9-12)21-17(24)11-23-18(25)16(22-20(23)28)10-13-5-7-14(8-6-13)19(26)27/h2-10H,11H2,1H3,(H,21,24)(H,22,28)(H,26,27)/b16-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.372 g/mol  logS: -4.81351  SlogP: 2.22462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621447  Sterimol/B1: 3.4013  Sterimol/B2: 4.26511  Sterimol/B3: 4.81465
  Sterimol/B4: 8.45145  Sterimol/L: 17.4518 
 
 Surface and Volume Properties
  Accessible surface: 637.595  Positive charged surface: 373.978  Negative charged surface: 263.617  Volume: 340.875
  Hydrophobic surface: 402.868  Hydrophilic surface: 234.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03952352
VITASM-ZINC04498409