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PUBCHEM-ZINC05674300

 MMsINC code: MMs03343340
Type: Ionized
Formula: C18H27N4O+
SMILES:   O1CC[NH+](CC1)CCc1nc(NC(CC)C)c2c(n1)cccc2
InChI:   InChI=1/C18H26N4O/c1-3-14(2)19-18-15-6-4-5-7-16(15)20-17(21-18)8-9-22-10-12-23-13-11-22/h4-7,14H,3,8-13H2,1-2H3,(H,19,20,21)/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.441 g/mol  logS: -3.13016  SlogP: 1.29777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106114  Sterimol/B1: 2.02699  Sterimol/B2: 2.87444  Sterimol/B3: 5.83303
  Sterimol/B4: 9.4626  Sterimol/L: 14.5731 
 
 Surface and Volume Properties
  Accessible surface: 609.044  Positive charged surface: 470.709  Negative charged surface: 134.034  Volume: 331.5
  Hydrophobic surface: 501.3  Hydrophilic surface: 107.744
 
 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:


MMs03343339
PUBCHEM-ZINC05674300