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PUBCHEM-ZINC06556863

 MMsINC code: MMs03794762
Type: Ionized
Formula: C19H27N4O+
SMILES:   O=C(NCC[NH+]1CCCC1)c1n(nc(c1)-c1cc(C)c(cc1)C)C
InChI:   InChI=1/C19H26N4O/c1-14-6-7-16(12-15(14)2)17-13-18(22(3)21-17)19(24)20-8-11-23-9-4-5-10-23/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,20,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.452 g/mol  logS: -3.78288  SlogP: 1.47164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240814  Sterimol/B1: 2.85849  Sterimol/B2: 3.33509  Sterimol/B3: 3.49662
  Sterimol/B4: 7.04451  Sterimol/L: 19.6171 
 
 Surface and Volume Properties
  Accessible surface: 638.577  Positive charged surface: 478.633  Negative charged surface: 159.944  Volume: 346.25
  Hydrophobic surface: 552.749  Hydrophilic surface: 85.828
 
 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:


MMs03794761
PUBCHEM-ZINC06556863