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PUBCHEM-ZINC05839508

 MMsINC code: MMs03409932
Type: Ionized
Formula: C21H29N4+
SMILES:   [NH+](CCCC(Nc1c2c(ncc1)c1ncccc1cc2)C)(CC)CC
InChI:   InChI=1/C21H28N4/c1-4-25(5-2)15-7-8-16(3)24-19-12-14-23-21-18(19)11-10-17-9-6-13-22-20(17)21/h6,9-14,16H,4-5,7-8,15H2,1-3H3,(H,23,24)/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.491 g/mol  logS: -3.61709  SlogP: 3.2883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116075  Sterimol/B1: 2.23155  Sterimol/B2: 4.15596  Sterimol/B3: 4.41643
  Sterimol/B4: 9.80105  Sterimol/L: 16.7487 
 
 Surface and Volume Properties
  Accessible surface: 649.538  Positive charged surface: 482.483  Negative charged surface: 157.631  Volume: 364.75
  Hydrophobic surface: 526.906  Hydrophilic surface: 122.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs03409931
PUBCHEM-ZINC05839508