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IBS-ZINC05164730

 MMsINC code: MMs01927052
Type: Neutral
Formula: C18H24N5+
SMILES:   [NH+]1(CCCCC1)CCNc1ncnc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C18H23N5/c1-13-5-6-15-14(11-13)16-17(22-15)18(21-12-20-16)19-7-10-23-8-3-2-4-9-23/h5-6,11-12,22H,2-4,7-10H2,1H3,(H,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.425 g/mol  logS: -3.60241  SlogP: 1.90022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192793  Sterimol/B1: 3.26308  Sterimol/B2: 3.35798  Sterimol/B3: 4.62518
  Sterimol/B4: 5.16452  Sterimol/L: 19.6775 
 
 Surface and Volume Properties
  Accessible surface: 599.379  Positive charged surface: 453.898  Negative charged surface: 140.122  Volume: 320
  Hydrophobic surface: 472.397  Hydrophilic surface: 126.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01927053
IBS-ZINC05164730