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PEAKDALE-ZINC01738573

 MMsINC code: MMs02614452
Type: Neutral
Formula: C17H23N5O
SMILES:   O1CCN(CC1)CCCNc1nc(nc(c1)-c1ccncc1)C
InChI:   InChI=1/C17H23N5O/c1-14-20-16(15-3-6-18-7-4-15)13-17(21-14)19-5-2-8-22-9-11-23-12-10-22/h3-4,6-7,13H,2,5,8-12H2,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.405 g/mol  logS: -1.91593  SlogP: 1.98122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235682  Sterimol/B1: 2.24045  Sterimol/B2: 2.8176  Sterimol/B3: 3.44676
  Sterimol/B4: 9.68042  Sterimol/L: 17.7266 
 
 Surface and Volume Properties
  Accessible surface: 604.811  Positive charged surface: 484.068  Negative charged surface: 115.151  Volume: 315
  Hydrophobic surface: 507.661  Hydrophilic surface: 97.15
 
 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


MMs02614453
PEAKDALE-ZINC01738573