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IBS-ZINC04808954

 MMsINC code: MMs01894899
Type: Neutral
Formula: C18H23N5O
SMILES:   O1CCN(CC1)CCCNc1ncnc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C18H23N5O/c1-13-3-4-15-14(11-13)16-17(22-15)18(21-12-20-16)19-5-2-6-23-7-9-24-10-8-23/h3-4,11-12,22H,2,5-10H2,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.416 g/mol  logS: -3.3659  SlogP: 2.55372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167797  Sterimol/B1: 3.0992  Sterimol/B2: 3.24178  Sterimol/B3: 4.06237
  Sterimol/B4: 6.18317  Sterimol/L: 20.0803 
 
 Surface and Volume Properties
  Accessible surface: 617.914  Positive charged surface: 474.412  Negative charged surface: 137.874  Volume: 323.75
  Hydrophobic surface: 497.125  Hydrophilic surface: 120.789
 
 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


MMs01894900
IBS-ZINC04808954