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PUBCHEM-ZINC05332228

 MMsINC code: MMs03242218
Type: Ionized
Formula: C23H26N5O+
SMILES:   OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+]1CCN(CC1)c1ncccn1
InChI:   InChI=1/C23H25N5O/c29-18(16-26-12-14-27(15-13-26)23-24-10-5-11-25-23)17-28-21-8-3-1-6-19(21)20-7-2-4-9-22(20)28/h1-11,18,29H,12-17H2/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.495 g/mol  logS: -4.46162  SlogP: 1.6169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688839  Sterimol/B1: 3.01061  Sterimol/B2: 3.03208  Sterimol/B3: 4.64546
  Sterimol/B4: 8.87747  Sterimol/L: 19.0275 
 
 Surface and Volume Properties
  Accessible surface: 672.958  Positive charged surface: 486.264  Negative charged surface: 176.641  Volume: 390.375
  Hydrophobic surface: 602.298  Hydrophilic surface: 70.66
 
 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:


MMs03242217
PUBCHEM-ZINC05332228