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CHEMBRIDGE-ZINC02900906

 MMsINC code: MMs00738977
Type: Neutral
Formula: C20H24N4+2
SMILES:   [nH+]1c2cc(ccc2cc(C)c1N1CCN(CC1)c1[nH+]cccc1)C
InChI:   InChI=1/C20H22N4/c1-15-6-7-17-14-16(2)20(22-18(17)13-15)24-11-9-23(10-12-24)19-5-3-4-8-21-19/h3-8,13-14H,9-12H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.44 g/mol  logS: -3.72141  SlogP: 2.41144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592396  Sterimol/B1: 2.37522  Sterimol/B2: 3.61954  Sterimol/B3: 3.64583
  Sterimol/B4: 7.82029  Sterimol/L: 18.3648 
 
 Surface and Volume Properties
  Accessible surface: 595.839  Positive charged surface: 425.26  Negative charged surface: 165.166  Volume: 337
  Hydrophobic surface: 510.538  Hydrophilic surface: 85.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00738978
CHEMBRIDGE-ZINC02900906