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CHEMDIV-ZINC05182868

 MMsINC code: MMs00994332
Type: Ionized
Formula: C18H24N5O2+
SMILES:   O1CC[NH+](CC1)CCN1CC(=O)C(c2[nH]c3cc(ccc3n2)C)=C1N
InChI:   InChI=1/C18H23N5O2/c1-12-2-3-13-14(10-12)21-18(20-13)16-15(24)11-23(17(16)19)5-4-22-6-8-25-9-7-22/h2-3,10H,4-9,11,19H2,1H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.423 g/mol  logS: -2.95522  SlogP: -0.70158  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0381708  Sterimol/B1: 3.36867  Sterimol/B2: 3.80651  Sterimol/B3: 4.324
  Sterimol/B4: 5.15782  Sterimol/L: 19.1644 
 
 Surface and Volume Properties
  Accessible surface: 610.572  Positive charged surface: 465.389  Negative charged surface: 145.183  Volume: 335.125
  Hydrophobic surface: 448.373  Hydrophilic surface: 162.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00994331
CHEMDIV-ZINC05182868