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CHEMBRIDGE-ZINC04819075

 MMsINC code: MMs00791053
Type: Neutral
Formula: C27H27N3
SMILES:   [nH]1cc(c2c1cccc2)C(c1ccc(N(CC)CC)cc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C27H27N3/c1-3-30(4-2)20-15-13-19(14-16-20)27(23-17-28-25-11-7-5-9-21(23)25)24-18-29-26-12-8-6-10-22(24)26/h5-18,27-29H,3-4H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.534 g/mol  logS: -5.9919  SlogP: 6.6756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195439  Sterimol/B1: 3.0974  Sterimol/B2: 5.22449  Sterimol/B3: 5.79639
  Sterimol/B4: 8.50935  Sterimol/L: 13.8474 
 
 Surface and Volume Properties
  Accessible surface: 686.323  Positive charged surface: 410.285  Negative charged surface: 266.615  Volume: 410.375
  Hydrophobic surface: 550.764  Hydrophilic surface: 135.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  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.