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IBS-ZINC03984860

 MMsINC code: MMs01873057
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7066 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: 0.258691  Sterimol/B1: 2.49153  Sterimol/B2: 4.33506  Sterimol/B3: 4.362
  Sterimol/B4: 8.11694  Sterimol/L: 13.159 
 
 Surface and Volume Properties
  Accessible surface: 535.429  Positive charged surface: 326.904  Negative charged surface: 208.524  Volume: 325
  Hydrophobic surface: 409.98  Hydrophilic surface: 125.449
 
 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.