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PUBCHEM-ZINC05969589

 MMsINC code: MMs03468127
Type: Ionized
Formula: C18H24N5+
SMILES:   [NH+]1(CCC(N(C)c2ncnc3c2[nH]c2cc(ccc23)C)CC1)C
InChI:   InChI=1/C18H23N5/c1-12-4-5-14-15(10-12)21-17-16(14)19-11-20-18(17)23(3)13-6-8-22(2)9-7-13/h4-5,10-11,13,21H,6-9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.425 g/mol  logS: -3.53159  SlogP: 1.53282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368386  Sterimol/B1: 2.46909  Sterimol/B2: 3.27513  Sterimol/B3: 3.47737
  Sterimol/B4: 6.74373  Sterimol/L: 18.175 
 
 Surface and Volume Properties
  Accessible surface: 580.814  Positive charged surface: 454.968  Negative charged surface: 119.517  Volume: 319.25
  Hydrophobic surface: 464.354  Hydrophilic surface: 116.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03468126
PUBCHEM-ZINC05969589