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CHEMDIV-ZINC00143911

 MMsINC code: MMs00834692
Type: Neutral
Formula: C20H23N4+
SMILES:   [NH+]1(CCN(CC1)c1nc(nc2c1cccc2)-c1ccccc1)CC
InChI:   InChI=1/C20H22N4/c1-2-23-12-14-24(15-13-23)20-17-10-6-7-11-18(17)21-19(22-20)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.432 g/mol  logS: -5.4083  SlogP: 2.0216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436237  Sterimol/B1: 2.90662  Sterimol/B2: 3.9846  Sterimol/B3: 4.33819
  Sterimol/B4: 8.51384  Sterimol/L: 17.1356 
 
 Surface and Volume Properties
  Accessible surface: 590.452  Positive charged surface: 401.75  Negative charged surface: 179.54  Volume: 334.5
  Hydrophobic surface: 508.978  Hydrophilic surface: 81.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs00834693
CHEMDIV-ZINC00143911