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PUBCHEM-ZINC05852445

 MMsINC code: MMs03417593
Type: Neutral
Formula: C27H22N3+
SMILES:   [n+]12cc(n(c1[nH]c1c3c(ccc12)cccc3)-c1cc(ccc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C27H21N3/c1-18-10-12-21(13-11-18)25-17-29-24-15-14-20-7-3-4-9-23(20)26(24)28-27(29)30(25)22-8-5-6-19(2)16-22/h3-17H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.494 g/mol  logS: -9.40585  SlogP: 6.13434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461843  Sterimol/B1: 3.00164  Sterimol/B2: 3.6997  Sterimol/B3: 4.19761
  Sterimol/B4: 8.62656  Sterimol/L: 18.3935 
 
 Surface and Volume Properties
  Accessible surface: 672.721  Positive charged surface: 410.835  Negative charged surface: 256.801  Volume: 394.375
  Hydrophobic surface: 612.88  Hydrophilic surface: 59.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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: no related molecules available.