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CHEMDIV-ZINC02714967

 MMsINC code: MMs00885439
Type: Neutral
Formula: C27H24N4
SMILES:   n1cnc2n(cc(c2c1NCCc1ccccc1)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C27H24N4/c1-20-12-14-23(15-13-20)31-18-24(22-10-6-3-7-11-22)25-26(29-19-30-27(25)31)28-17-16-21-8-4-2-5-9-21/h2-15,18-19H,16-17H2,1H3,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.517 g/mol  logS: -8.36996  SlogP: 6.05049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437524  Sterimol/B1: 3.5463  Sterimol/B2: 3.70017  Sterimol/B3: 3.99805
  Sterimol/B4: 8.35901  Sterimol/L: 20.7262 
 
 Surface and Volume Properties
  Accessible surface: 721.624  Positive charged surface: 438.715  Negative charged surface: 277.735  Volume: 415.375
  Hydrophobic surface: 650.482  Hydrophilic surface: 71.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.