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IBS-ZINC03984858

 MMsINC code: MMs01873056
Type: Neutral
Formula: C20H19N3O3
SMILES:   O=C1N(Cc2ccccc2)C(=O)NC(=O)C1C1NCCc2c1cccc2
InChI:   InChI=1/C20H19N3O3/c24-18-16(17-15-9-5-4-8-14(15)10-11-21-17)19(25)23(20(26)22-18)12-13-6-2-1-3-7-13/h1-9,16-17,21H,10-12H2,(H,22,24,26)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -3.66489  SlogP: 2.13007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149802  Sterimol/B1: 3.80474  Sterimol/B2: 4.10752  Sterimol/B3: 4.23129
  Sterimol/B4: 6.74015  Sterimol/L: 14.1585 
 
 Surface and Volume Properties
  Accessible surface: 564.037  Positive charged surface: 351.814  Negative charged surface: 212.223  Volume: 325
  Hydrophobic surface: 437.194  Hydrophilic surface: 126.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.