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IBS-ZINC02333727

 MMsINC code: MMs01835213
Type: Neutral
Formula: C17H23N5O
SMILES:   O(CC)c1cc2c3ncnc(NCCCN(C)C)c3[nH]c2cc1
InChI:   InChI=1/C17H23N5O/c1-4-23-12-6-7-14-13(10-12)15-16(21-14)17(20-11-19-15)18-8-5-9-22(2)3/h6-7,10-11,21H,4-5,8-9H2,1-3H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.405 g/mol  logS: -2.97809  SlogP: 2.8734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01239  Sterimol/B1: 3.00141  Sterimol/B2: 3.1527  Sterimol/B3: 3.91187
  Sterimol/B4: 6.02841  Sterimol/L: 21.1725 
 
 Surface and Volume Properties
  Accessible surface: 618.241  Positive charged surface: 489.491  Negative charged surface: 122.772  Volume: 317.625
  Hydrophobic surface: 480.651  Hydrophilic surface: 137.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01835214
IBS-ZINC02333727