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NANOSIN-ZINC04644772

 MMsINC code: MMs02208559
Type: Neutral
Formula: C27H29N3O2
SMILES:   O1Cc2nc(COc3ccc(\C=N/CCCCCC\N=C/c4ccc1cc4)cc3)ccc2
InChI:   InChI=1/C27H29N3O2/c1-2-4-17-29-19-23-10-14-27(15-11-23)32-21-25-7-5-6-24(30-25)20-31-26-12-8-22(9-13-26)18-28-16-3-1/h5-15,18-19H,1-4,16-17,20-21H2/b28-18-,29-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -5.22682  SlogP: 6.1842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762285  Sterimol/B1: 3.66463  Sterimol/B2: 3.88034  Sterimol/B3: 5.25522
  Sterimol/B4: 8.98205  Sterimol/L: 16.1712 
 
 Surface and Volume Properties
  Accessible surface: 693.037  Positive charged surface: 488.814  Negative charged surface: 204.222  Volume: 434.75
  Hydrophobic surface: 605.76  Hydrophilic surface: 87.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.