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PUBCHEM-ZINC05624865

 MMsINC code: MMs03327394
Type: Neutral
Formula: C22H25N5O2
SMILES:   O1CCN(CC1)CCc1nc(Nc2cc(NC(=O)C)ccc2)c2c(n1)cccc2
InChI:   InChI=1/C22H25N5O2/c1-16(28)23-17-5-4-6-18(15-17)24-22-19-7-2-3-8-20(19)25-21(26-22)9-10-27-11-13-29-14-12-27/h2-8,15H,9-14H2,1H3,(H,23,28)(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.475 g/mol  logS: -4.33167  SlogP: 3.20647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915723  Sterimol/B1: 2.53055  Sterimol/B2: 2.81001  Sterimol/B3: 6.00032
  Sterimol/B4: 10.9653  Sterimol/L: 17.636 
 
 Surface and Volume Properties
  Accessible surface: 689.542  Positive charged surface: 483.556  Negative charged surface: 200.995  Volume: 379.75
  Hydrophobic surface: 584.258  Hydrophilic surface: 105.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03327395
PUBCHEM-ZINC05624865