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NIH-ZINC05028541

 MMsINC code: MMs02536422
Type: Neutral
Formula: C22H23N5O4
SMILES:   O1c2c(C=C(C(=O)N3CCN(CC3)c3nnc(N4CCOCC4)cc3)C1=O)cccc2
InChI:   InChI=1/C22H23N5O4/c28-21(17-15-16-3-1-2-4-18(16)31-22(17)29)27-9-7-25(8-10-27)19-5-6-20(24-23-19)26-11-13-30-14-12-26/h1-6,15H,7-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.457 g/mol  logS: -4.29385  SlogP: 0.9644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565505  Sterimol/B1: 2.66724  Sterimol/B2: 2.88439  Sterimol/B3: 5.01138
  Sterimol/B4: 7.17847  Sterimol/L: 20.1342 
 
 Surface and Volume Properties
  Accessible surface: 684.332  Positive charged surface: 467.634  Negative charged surface: 216.698  Volume: 383.375
  Hydrophobic surface: 527.018  Hydrophilic surface: 157.314
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.