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CHEMDIV-ZINC04739207

 MMsINC code: MMs00946393
Type: Neutral
Formula: C24H21N4+
SMILES:   [nH+]1c-2n(N=C(c3c-2cccc3)c2ccccc2)c2cc(N3CCCC3)ccc12
InChI:   InChI=1/C24H20N4/c1-2-8-17(9-3-1)23-19-10-4-5-11-20(19)24-25-21-13-12-18(27-14-6-7-15-27)16-22(21)28(24)26-23/h1-5,8-13,16H,6-7,14-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.46 g/mol  logS: -7.26799  SlogP: 4.3367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373183  Sterimol/B1: 2.42671  Sterimol/B2: 3.63102  Sterimol/B3: 3.65867
  Sterimol/B4: 9.82837  Sterimol/L: 16.9168 
 
 Surface and Volume Properties
  Accessible surface: 638.541  Positive charged surface: 424.565  Negative charged surface: 213.976  Volume: 364.5
  Hydrophobic surface: 572.317  Hydrophilic surface: 66.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00946394
CHEMDIV-ZINC04739207