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ENAMINE-ZINC06602882

 MMsINC code: MMs01684109
Type: Neutral
Formula: C26H26N5+
SMILES:   [NH+]1(CCN(CC1)c1nc(nc2c1cccc2)-c1cccnc1)C\C=C\c1ccccc1
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/p+1/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.529 g/mol  logS: -6.09667  SlogP: 3.1101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623993  Sterimol/B1: 2.75493  Sterimol/B2: 4.88288  Sterimol/B3: 6.09356
  Sterimol/B4: 7.43838  Sterimol/L: 21.3677 
 
 Surface and Volume Properties
  Accessible surface: 729.87  Positive charged surface: 496.301  Negative charged surface: 225.09  Volume: 421.625
  Hydrophobic surface: 641.578  Hydrophilic surface: 88.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 1
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Ions/Tautomers related molecules


MMs01684110
ENAMINE-ZINC06602882