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PUBCHEM-ZINC05720844

 MMsINC code: MMs03358510
Type: Ionized
Formula: C18H27N4O+
SMILES:   O1C(CN(CC1C)c1nc(nc2c1cccc2)CC[NH+](C)C)C
InChI:   InChI=1/C18H26N4O/c1-13-11-22(12-14(2)23-13)18-15-7-5-6-8-16(15)19-17(20-18)9-10-21(3)4/h5-8,13-14H,9-12H2,1-4H3/p+1/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.441 g/mol  logS: -3.05934  SlogP: 0.93037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831928  Sterimol/B1: 2.3988  Sterimol/B2: 4.59001  Sterimol/B3: 5.55769
  Sterimol/B4: 7.04592  Sterimol/L: 16.2474 
 
 Surface and Volume Properties
  Accessible surface: 614.153  Positive charged surface: 485.268  Negative charged surface: 123.755  Volume: 332.875
  Hydrophobic surface: 475.006  Hydrophilic surface: 139.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03358509
PUBCHEM-ZINC05720844