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ASINEX-ZINC02734496

 MMsINC code: MMs00276997
Type: Neutral
Formula: C28H30N4
SMILES:   [nH]1cc(c2c1cccc2)CN1CCN(CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C28H30N4/c1-2-32-27-10-6-4-8-24(27)25-17-21(11-12-28(25)32)19-30-13-15-31(16-14-30)20-22-18-29-26-9-5-3-7-23(22)26/h3-12,17-18,29H,2,13-16,19-20H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.576 g/mol  logS: -5.71866  SlogP: 6.4127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095908  Sterimol/B1: 2.22518  Sterimol/B2: 5.17928  Sterimol/B3: 6.4492
  Sterimol/B4: 6.48674  Sterimol/L: 18.2079 
 
 Surface and Volume Properties
  Accessible surface: 736.443  Positive charged surface: 488.351  Negative charged surface: 234.346  Volume: 436.5
  Hydrophobic surface: 658.632  Hydrophilic surface: 77.811
 
 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


MMs00276998
ASINEX-ZINC02734496