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PEAKDALE-ZINC01737904

 MMsINC code: MMs02614280
Type: Neutral
Formula: C22H25N5O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1ccc(nc1)-c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C22H25N5O2/c28-22(23-9-4-10-26-11-13-29-14-12-26)18-7-8-21(24-15-18)19-16-25-27(17-19)20-5-2-1-3-6-20/h1-3,5-8,15-17H,4,9-14H2,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.475 g/mol  logS: -3.2131  SlogP: 2.3864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100782  Sterimol/B1: 2.79384  Sterimol/B2: 2.911  Sterimol/B3: 3.4135
  Sterimol/B4: 8.66866  Sterimol/L: 23.2176 
 
 Surface and Volume Properties
  Accessible surface: 714.693  Positive charged surface: 496.689  Negative charged surface: 218.004  Volume: 383
  Hydrophobic surface: 610.701  Hydrophilic surface: 103.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02614281
PEAKDALE-ZINC01737904