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CHEMDIV-ZINC03044523

 MMsINC code: MMs00907309
Type: Neutral
Formula: C24H19N3O3
SMILES:   O1c2c(OCC1CNC(=O)c1cc(nc3c1cccc3)-c1ccncc1)cccc2
InChI:   InChI=1/C24H19N3O3/c28-24(26-14-17-15-29-22-7-3-4-8-23(22)30-17)19-13-21(16-9-11-25-12-10-16)27-20-6-2-1-5-18(19)20/h1-13,17H,14-15H2,(H,26,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.434 g/mol  logS: -5.30053  SlogP: 3.8666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406345  Sterimol/B1: 2.55034  Sterimol/B2: 3.08078  Sterimol/B3: 3.88871
  Sterimol/B4: 10.6565  Sterimol/L: 17.2946 
 
 Surface and Volume Properties
  Accessible surface: 673.154  Positive charged surface: 421.635  Negative charged surface: 240.448  Volume: 372.25
  Hydrophobic surface: 594.36  Hydrophilic surface: 78.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.