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MAYBRIDGE-ZINC00152913

 MMsINC code: MMs02142235
Type: Ionized
Formula: C19H23N5+2
SMILES:   [nH+]1c([nH]cc1CN1CCN(CC1)c1[nH+]cccc1)-c1ccccc1
InChI:   InChI=1/C19H21N5/c1-2-6-16(7-3-1)19-21-14-17(22-19)15-23-10-12-24(13-11-23)18-8-4-5-9-20-18/h1-9,14H,10-13,15H2,(H,21,22)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.428 g/mol  logS: -3.57406  SlogP: 1.8985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087751  Sterimol/B1: 2.33237  Sterimol/B2: 3.89118  Sterimol/B3: 4.34234
  Sterimol/B4: 7.82239  Sterimol/L: 18.0583 
 
 Surface and Volume Properties
  Accessible surface: 614.712  Positive charged surface: 468.592  Negative charged surface: 146.121  Volume: 332.125
  Hydrophobic surface: 496.525  Hydrophilic surface: 118.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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:


MMs02142232
MAYBRIDGE-ZINC00152913