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IFLAB-ZINC04136100

 MMsINC code: MMs02020139
Type: Neutral
Formula: C24H19N3O4
SMILES:   O1c2c(CN(C1)CCCn1ccnc1)c1oc3c(c1cc2)C(=O)c1c(cccc1)C3=O
InChI:   InChI=1/C24H19N3O4/c28-21-15-4-1-2-5-16(15)22(29)24-20(21)17-6-7-19-18(23(17)31-24)12-27(14-30-19)10-3-9-26-11-8-25-13-26/h1-2,4-8,11,13H,3,9-10,12,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.433 g/mol  logS: -5.75376  SlogP: 4.1797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180511  Sterimol/B1: 3.30114  Sterimol/B2: 3.62125  Sterimol/B3: 4.27912
  Sterimol/B4: 5.952  Sterimol/L: 22.3762 
 
 Surface and Volume Properties
  Accessible surface: 679.627  Positive charged surface: 443.092  Negative charged surface: 231.522  Volume: 378.125
  Hydrophobic surface: 529.906  Hydrophilic surface: 149.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.