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CHEMBRIDGE-ZINC00541319

 MMsINC code: MMs00631686
Type: Neutral
Formula: C21H19N4+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(N(c1c-2cccc1)CC)c1ncccc1
InChI:   InChI=1/C21H18N4/c1-2-24-18-12-5-3-9-15(18)20-23-16-10-4-6-13-19(16)25(20)21(24)17-11-7-8-14-22-17/h3-14,21H,2H2,1H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.411 g/mol  logS: -5.30673  SlogP: 3.9997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.419557  Sterimol/B1: 2.19021  Sterimol/B2: 4.75328  Sterimol/B3: 7.38565
  Sterimol/B4: 8.42586  Sterimol/L: 13.5543 
 
 Surface and Volume Properties
  Accessible surface: 565.021  Positive charged surface: 362.539  Negative charged surface: 202.482  Volume: 330.125
  Hydrophobic surface: 502.339  Hydrophilic surface: 62.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00631687
CHEMBRIDGE-ZINC00541319