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CHEMDIV-ZINC04739209

 MMsINC code: MMs00946397
Type: Neutral
Formula: C26H25N4+
SMILES:   [nH+]1c-2n(N=C(c3c-2cccc3)c2ccc(cc2)C)c2cc(N3CCCCC3)ccc12
InChI:   InChI=1/C26H24N4/c1-18-9-11-19(12-10-18)25-21-7-3-4-8-22(21)26-27-23-14-13-20(17-24(23)30(26)28-25)29-15-5-2-6-16-29/h3-4,7-14,17H,2,5-6,15-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.514 g/mol  logS: -7.94368  SlogP: 5.03522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452208  Sterimol/B1: 2.36092  Sterimol/B2: 3.60751  Sterimol/B3: 3.62797
  Sterimol/B4: 11.0906  Sterimol/L: 16.4133 
 
 Surface and Volume Properties
  Accessible surface: 686.271  Positive charged surface: 468.167  Negative charged surface: 218.104  Volume: 402.75
  Hydrophobic surface: 620.473  Hydrophilic surface: 65.798
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00946398
CHEMDIV-ZINC04739209