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PUBCHEM-ZINC03688876

 MMsINC code: MMs03042798
Type: Neutral
Formula: C28H27N3O
SMILES:   O(Cc1ccccc1)c1cc2c([nH]c(-c3c4ncccc4ccc3)c2CCCCN)cc1
InChI:   InChI=1/C28H27N3O/c29-16-5-4-12-23-25-18-22(32-19-20-8-2-1-3-9-20)14-15-26(25)31-28(23)24-13-6-10-21-11-7-17-30-27(21)24/h1-3,6-11,13-15,17-18,31H,4-5,12,16,19,29H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.544 g/mol  logS: -6.60671  SlogP: 6.50987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100486  Sterimol/B1: 4.28535  Sterimol/B2: 5.3069  Sterimol/B3: 5.9376
  Sterimol/B4: 6.96437  Sterimol/L: 19.7742 
 
 Surface and Volume Properties
  Accessible surface: 768.043  Positive charged surface: 499.121  Negative charged surface: 258.851  Volume: 432.5
  Hydrophobic surface: 661.181  Hydrophilic surface: 106.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03042799
PUBCHEM-ZINC03688876