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IBS-ZINC02245641

 MMsINC code: MMs01814120
Type: Neutral
Formula: C17H21N5O
SMILES:   O1CCN(CC1)CCCNc1ncnc2c1[nH]c1c2cccc1
InChI:   InChI=1/C17H21N5O/c1-2-5-14-13(4-1)15-16(21-14)17(20-12-19-15)18-6-3-7-22-8-10-23-11-9-22/h1-2,4-5,12,21H,3,6-11H2,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.389 g/mol  logS: -2.89198  SlogP: 2.2453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194338  Sterimol/B1: 3.05486  Sterimol/B2: 3.28788  Sterimol/B3: 3.86703
  Sterimol/B4: 6.41101  Sterimol/L: 19.1612 
 
 Surface and Volume Properties
  Accessible surface: 592.665  Positive charged surface: 451.13  Negative charged surface: 135.692  Volume: 305.5
  Hydrophobic surface: 472.488  Hydrophilic surface: 120.177
 
 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


MMs01814121
IBS-ZINC02245641