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ENAMINE-ZINC06602882

 MMsINC code: MMs01684110
Type: Tautomer
Formula: C26H25N5
SMILES:   n1c(nc2c(cccc2)c1N1CCN(CC1)C\C=C\c1ccccc1)-c1cccnc1
InChI:   InChI=1/C26H25N5/c1-2-8-21(9-3-1)10-7-15-30-16-18-31(19-17-30)26-23-12-4-5-13-24(23)28-25(29-26)22-11-6-14-27-20-22/h1-14,20H,15-19H2/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.521 g/mol  logS: -6.12106  SlogP: 4.5272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682715  Sterimol/B1: 3.16666  Sterimol/B2: 5.78637  Sterimol/B3: 6.11778
  Sterimol/B4: 7.94129  Sterimol/L: 18.7155 
 
 Surface and Volume Properties
  Accessible surface: 731.556  Positive charged surface: 478.031  Negative charged surface: 242.703  Volume: 413.875
  Hydrophobic surface: 662.542  Hydrophilic surface: 69.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01684109
ENAMINE-ZINC06602882