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CHEMDIV-ZINC06781618

 MMsINC code: MMs01021892
Type: Neutral
Formula: C18H25N6+
SMILES:   [NH+]1(CCCCC1)CCCNc1nc2n(c3c(c2nn1)cccc3)C
InChI:   InChI=1/C18H24N6/c1-23-15-9-4-3-8-14(15)16-17(23)20-18(22-21-16)19-10-7-13-24-11-5-2-6-12-24/h3-4,8-9H,2,5-7,10-13H2,1H3,(H,19,20,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.44 g/mol  logS: -4.27207  SlogP: 1.7465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183561  Sterimol/B1: 1.969  Sterimol/B2: 2.94681  Sterimol/B3: 3.68642
  Sterimol/B4: 7.13873  Sterimol/L: 20.6776 
 
 Surface and Volume Properties
  Accessible surface: 623.275  Positive charged surface: 472.425  Negative charged surface: 145.004  Volume: 332
  Hydrophobic surface: 514.45  Hydrophilic surface: 108.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01021893
CHEMDIV-ZINC06781618