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ASINEX-ZINC04986244

 MMsINC code: MMs00423089
Type: Ionized
Formula: C19H28N5O+
SMILES:   O=C(NCC[NH+]1CCCCCC1)c1nnn(c1)C(C)c1ccccc1
InChI:   InChI=1/C19H27N5O/c1-16(17-9-5-4-6-10-17)24-15-18(21-22-24)19(25)20-11-14-23-12-7-2-3-8-13-23/h4-6,9-10,15-16H,2-3,7-8,11-14H2,1H3,(H,20,25)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.467 g/mol  logS: -2.45877  SlogP: 1.1716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586732  Sterimol/B1: 2.48971  Sterimol/B2: 3.53455  Sterimol/B3: 4.28979
  Sterimol/B4: 7.75257  Sterimol/L: 17.8056 
 
 Surface and Volume Properties
  Accessible surface: 646.8  Positive charged surface: 454.262  Negative charged surface: 192.538  Volume: 356.75
  Hydrophobic surface: 516.093  Hydrophilic surface: 130.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00423088
ASINEX-ZINC04986244