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PUBCHEM-ZINC06203656

 MMsINC code: MMs03611233
Type: Ionized
Formula: C18H28N3O+
SMILES:   OC(C[NH+](CCCC)CCCC)c1nc2c(nc1)cccc2
InChI:   InChI=1/C18H27N3O/c1-3-5-11-21(12-6-4-2)14-18(22)17-13-19-15-9-7-8-10-16(15)20-17/h7-10,13,18,22H,3-6,11-12,14H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.442 g/mol  logS: -2.56992  SlogP: 2.2438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525671  Sterimol/B1: 2.23707  Sterimol/B2: 2.62133  Sterimol/B3: 4.16403
  Sterimol/B4: 9.72833  Sterimol/L: 16.4724 
 
 Surface and Volume Properties
  Accessible surface: 618.181  Positive charged surface: 454.242  Negative charged surface: 163.939  Volume: 328.625
  Hydrophobic surface: 498.075  Hydrophilic surface: 120.106
 
 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:


MMs03611232
PUBCHEM-ZINC06203656