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PEAKDALE-ZINC04228645

 MMsINC code: MMs02615727
Type: Neutral
Formula: C26H26N5+
SMILES:   [NH+]1(CCN(CC1)c1nc(nc(c1)-c1cc(cnc1)-c1ccccc1)-c1ccccc1)C
InChI:   InChI=1/C26H25N5/c1-30-12-14-31(15-13-30)25-17-24(28-26(29-25)21-10-6-3-7-11-21)23-16-22(18-27-19-23)20-8-4-2-5-9-20/h2-11,16-19H,12-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.529 g/mol  logS: -6.79783  SlogP: 3.2073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569474  Sterimol/B1: 2.41623  Sterimol/B2: 3.48223  Sterimol/B3: 5.50183
  Sterimol/B4: 9.79972  Sterimol/L: 19.3116 
 
 Surface and Volume Properties
  Accessible surface: 732.843  Positive charged surface: 503.258  Negative charged surface: 214.588  Volume: 423.125
  Hydrophobic surface: 630.17  Hydrophilic surface: 102.673
 
 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


MMs02615728
PEAKDALE-ZINC04228645