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PUBCHEM-ZINC06069538

 MMsINC code: MMs03522439
Type: Neutral
Formula: C22H19N3O3
SMILES:   O(C)c1cc2cc([nH]c2cc1)C(=O)N1C2=CC(=O)c3[nH]cc(c3C23C(C3)C1)
C
InChI:   InChI=1/C22H19N3O3/c1-11-9-23-20-17(26)7-18-22(19(11)20)8-13(22)10-25(18)21(27)16-6-12-5-14(28-2)3-4-15(12)24-16/h3-7,9,13,23-24H,8,10H2,1-2H3/t13-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -3.85422  SlogP: 3.30692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0350527  Sterimol/B1: 2.07049  Sterimol/B2: 2.76966  Sterimol/B3: 4.00067
  Sterimol/B4: 7.62118  Sterimol/L: 19.6202 
 
 Surface and Volume Properties
  Accessible surface: 606.657  Positive charged surface: 354.36  Negative charged surface: 246.674  Volume: 345.875
  Hydrophobic surface: 429.29  Hydrophilic surface: 177.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.