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CHEMDIV-ZINC04928667

 MMsINC code: MMs00969061
Type: Neutral
Formula: C25H19N3O3
SMILES:   O=C1N(C(c2c1[nH]nc2-c1ccccc1)c1ccc(cc1)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C25H19N3O3/c1-15-7-9-17(10-8-15)23-20-21(16-5-3-2-4-6-16)26-27-22(20)24(29)28(23)19-13-11-18(12-14-19)25(30)31/h2-14,23H,1H3,(H,26,27)(H,30,31)/t23-/m0/s1

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Potential Energy
Epot(MMFF94)=124.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.445 g/mol  logS: -6.56664  SlogP: 4.92862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147468  Sterimol/B1: 2.0273  Sterimol/B2: 2.74758  Sterimol/B3: 6.32135
  Sterimol/B4: 10.1142  Sterimol/L: 17.3504 
 
 Surface and Volume Properties
  Accessible surface: 654.045  Positive charged surface: 363.234  Negative charged surface: 290.811  Volume: 384.75
  Hydrophobic surface: 453.229  Hydrophilic surface: 200.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00969062
CHEMDIV-ZINC04928667