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NANOSIN-ZINC04718437

 MMsINC code: MMs02209608
Type: Neutral
Formula: C27H21N2+
SMILES:   [nH+]1cc(n(c1-c1ccccc1)-c1ccccc1)-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C27H20N2/c1-4-10-21(11-5-1)22-16-18-23(19-17-22)26-20-28-27(24-12-6-2-7-13-24)29(26)25-14-8-3-9-15-25/h1-20H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.479 g/mol  logS: -9.1898  SlogP: 6.2924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482895  Sterimol/B1: 3.18792  Sterimol/B2: 3.66198  Sterimol/B3: 5.57587
  Sterimol/B4: 5.85818  Sterimol/L: 19.7392 
 
 Surface and Volume Properties
  Accessible surface: 671.473  Positive charged surface: 411.783  Negative charged surface: 254.648  Volume: 394.875
  Hydrophobic surface: 621.149  Hydrophilic surface: 50.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs02209609
NANOSIN-ZINC04718437