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IBS-ZINC02355167

 MMsINC code: MMs01841629
Type: Neutral
Formula: C22H21N5O3
SMILES:   OC(=O)c1cc(-n2c3nc4c(nc3c(C(=O)NCCCC)c2N)cccc4)ccc1
InChI:   InChI=1/C22H21N5O3/c1-2-3-11-24-21(28)17-18-20(26-16-10-5-4-9-15(16)25-18)27(19(17)23)14-8-6-7-13(12-14)22(29)30/h4-10,12H,2-3,11,23H2,1H3,(H,24,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.442 g/mol  logS: -5.56214  SlogP: 3.384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072797  Sterimol/B1: 3.48631  Sterimol/B2: 4.41044  Sterimol/B3: 5.27233
  Sterimol/B4: 9.67204  Sterimol/L: 18.3636 
 
 Surface and Volume Properties
  Accessible surface: 704.53  Positive charged surface: 438.45  Negative charged surface: 266.08  Volume: 376.5
  Hydrophobic surface: 457.789  Hydrophilic surface: 246.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01841630
IBS-ZINC02355167